2-[2-methoxy-4-methyl-6-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]-3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate

C48H42O7 — CID 123783955

IUPAC2-[2-methoxy-4-methyl-6-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]-3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC=Cc1ccc(C#Cc2ccc(-c3c(C)cc(C#Cc4ccc(C=COC(=O)C(=C)C)cc4)c(CCOC(=O)C(=C)C)c3OC)cc2)cc1
InChIInChI=1S/C48H42O7/c1-32(2)46(49)53-28-25-39-15-11-36(12-16-39)9-10-38-19-22-41(23-20-38)44-35(7)31-42(43(45(44)52-8)27-30-55-48(51)34(5)6)24-21-37-13-17-40(18-14-37)26-29-54-47(50)33(3)4/h11-20,22-23,25-26,28-29,31H,1,3,5,27,30H2,2,4,6-8H3
InChIKeyPHLHFRAXRLEQIQ-UHFFFAOYSA-N
MW730.86 g/mol
LogP9.31
Rot. Bonds12

About 2-[2-methoxy-4-methyl-6-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]-3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate

2-[2-methoxy-4-methyl-6-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]-3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 123783955) has the molecular formula C48H42O7 and a molecular weight of 730.86 g/mol. Its IUPAC name is 2-[2-methoxy-4-methyl-6-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]-3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-methoxy-4-methyl-6-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]-3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate
PubChem CID123783955
Molecular FormulaC48H42O7
Molecular Weight730.86 g/mol
Exact Mass730.29
IUPAC Name2-[2-methoxy-4-methyl-6-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]-3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC=Cc1ccc(C#Cc2ccc(-c3c(C)cc(C#Cc4ccc(C=COC(=O)C(=C)C)cc4)c(CCOC(=O)C(=C)C)c3OC)cc2)cc1
InChIInChI=1S/C48H42O7/c1-32(2)46(49)53-28-25-39-15-11-36(12-16-39)9-10-38-19-22-41(23-20-38)44-35(7)31-42(43(45(44)52-8)27-30-55-48(51)34(5)6)24-21-37-13-17-40(18-14-37)26-29-54-47(50)33(3)4/h11-20,22-23,25-26,28-29,31H,1,3,5,27,30H2,2,4,6-8H3
InChIKeyPHLHFRAXRLEQIQ-UHFFFAOYSA-N
XLogP9.31
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.86
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-methoxy-4-methyl-6-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]-3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-[2,3-difluoro-4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate
CID 123777068
[(E)-2-[4-[2-[3-methyl-2,5-bis(2-methylprop-2-enoyloxy)-4-[[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenoxy]methyl]phenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate
CID 118605846
[(E)-2-[4-[2-[3-(2-fluoroethoxy)-2,5-bis[(E)-2-(2-methylprop-2-enoyloxy)ethenyl]-4-[2-[4-[(E)-2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate
CID 118605413
2-[4-prop-2-enoyloxy-2-[4-(2-prop-2-enoyloxyethenyl)phenyl]-5-[2-[4-(2-prop-2-enoyloxyethenyl)phenyl]ethynyl]phenyl]ethenyl 2-methylprop-2-enoate
CID 123751698
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
2-methylprop-2-enoic acid;[(E)-2-phenylethenyl] 2-methylprop-2-enoate
CID 138598568
6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 170647391
4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347
2-[4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-[4-(2-prop-2-enoyloxyethenyl)phenyl]phenyl]ethynyl]phenyl]ethenyl prop-2-enoate
CID 123268443
2-[4-[4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 102003786
[2,5-dimethoxy-4-(2-methylprop-2-enoyloxy)-6-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-3-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605559
2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 19020041

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-methyl-6-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]-3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-methoxy-4-methyl-6-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]-3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate (CID 123783955) is 2-[2-methoxy-4-methyl-6-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]-3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-methoxy-4-methyl-6-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]-3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-methoxy-4-methyl-6-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]-3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC=Cc1ccc(C#Cc2ccc(-c3c(C)cc(C#Cc4ccc(C=COC(=O)C(=C)C)cc4)c(CCOC(=O)C(=C)C)c3OC)cc2)cc1.
What is the InChIKey of 2-[2-methoxy-4-methyl-6-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]-3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is PHLHFRAXRLEQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42O7/c1-32(2)46(49)53-28-25-39-15-11-36(12-16-39)9-10-38-19-22-41(23-20-38)44-35(7)31-42(43(45(44)52-8)27-30-55-48(51)34(5)6)24-21-37-13-17-40(18-14-37)26-29-54-47(50)33(3)4/h11-20,22-23,25-26,28-29,31H,1,3,5,27,30H2,2,4,6-8H3.
What are the key properties of 2-[2-methoxy-4-methyl-6-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]-3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate?
2-[2-methoxy-4-methyl-6-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]-3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 730.86 g/mol, XLogP of 9.31, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-methyl-6-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]-3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 123783955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).