[4-[2-[4-[2-[4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxyphenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate

C44H41NO5 — CID 157339161

IUPAC[4-[2-[4-[2-[4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxyphenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCc1cc(C#Cc2ccc(OCOC(=O)C(C)(CC(C)C)C(C)C)cc2)ccc1C#Cc1ccc(OC(=O)/C=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C44H41NO5/c1-31(2)28-44(6,32(3)4)43(47)49-30-48-40-22-15-35(16-23-40)7-10-37-14-21-39(33(5)27-37)20-13-36-17-24-41(25-18-36)50-42(46)26-19-34-8-11-38(29-45)12-9-34/h8-9,11-12,14-19,21-27,31-32H,28,30H2,1-6H3/b26-19+
InChIKeyKYLLSDXOZCYLQX-LGUFXXKBSA-N
MW663.81 g/mol
LogP8.87
Rot. Bonds10

About [4-[2-[4-[2-[4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxyphenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate

[4-[2-[4-[2-[4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxyphenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 157339161) has the molecular formula C44H41NO5 and a molecular weight of 663.81 g/mol. Its IUPAC name is [4-[2-[4-[2-[4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxyphenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name[4-[2-[4-[2-[4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxyphenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID157339161
Molecular FormulaC44H41NO5
Molecular Weight663.81 g/mol
Exact Mass663.30
IUPAC Name[4-[2-[4-[2-[4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxyphenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCc1cc(C#Cc2ccc(OCOC(=O)C(C)(CC(C)C)C(C)C)cc2)ccc1C#Cc1ccc(OC(=O)/C=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C44H41NO5/c1-31(2)28-44(6,32(3)4)43(47)49-30-48-40-22-15-35(16-23-40)7-10-37-14-21-39(33(5)27-37)20-13-36-17-24-41(25-18-36)50-42(46)26-19-34-8-11-38(29-45)12-9-34/h8-9,11-12,14-19,21-27,31-32H,28,30H2,1-6H3/b26-19+
InChIKeyKYLLSDXOZCYLQX-LGUFXXKBSA-N
XLogP8.87
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.81
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[2-[4-[2-[4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxyphenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate with MolForge

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Related Compounds

[4-[2-[4-[2-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethoxy]phenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 157339162
[4-[3-[4-(4-methoxyphenyl)phenyl]prop-2-enoyloxy]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 153457404
(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 4117354
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
(4-cyanophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765921
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyoctoxy]benzoate
CID 164762096
methyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate
CID 8765861
tert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate
CID 68649265
[4-[2-(4-cyanophenyl)ethenyl]phenoxy]methyl prop-2-enoate
CID 59273690
propan-2-yl 3-(4-cyanophenyl)prop-2-enoate
CID 112722924
5-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]butyl] 1-O-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 2-ethyl-2,4-dimethylpentanedioate
CID 59668531
(4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate
CID 54109812

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[2-[4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxyphenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of [4-[2-[4-[2-[4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxyphenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate (CID 157339161) is [4-[2-[4-[2-[4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxyphenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for [4-[2-[4-[2-[4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxyphenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for [4-[2-[4-[2-[4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxyphenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate is Cc1cc(C#Cc2ccc(OCOC(=O)C(C)(CC(C)C)C(C)C)cc2)ccc1C#Cc1ccc(OC(=O)/C=C/c2ccc(C#N)cc2)cc1.
What is the InChIKey of [4-[2-[4-[2-[4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxyphenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is KYLLSDXOZCYLQX-LGUFXXKBSA-N. The full InChI is InChI=1S/C44H41NO5/c1-31(2)28-44(6,32(3)4)43(47)49-30-48-40-22-15-35(16-23-40)7-10-37-14-21-39(33(5)27-37)20-13-36-17-24-41(25-18-36)50-42(46)26-19-34-8-11-38(29-45)12-9-34/h8-9,11-12,14-19,21-27,31-32H,28,30H2,1-6H3/b26-19+.
What are the key properties of [4-[2-[4-[2-[4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxyphenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate?
[4-[2-[4-[2-[4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxyphenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 663.81 g/mol, XLogP of 8.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[2-[4-[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxyphenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 157339161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).