[4-[(E)-3-[4-[4-[3-cyclopropyl-4-(6-formyloxyhexoxy)phenyl]phenyl]phenyl]prop-2-enoyl]oxy-3-methylphenyl] 4-(2-methylprop-2-enoyloxy)benzoate

C49H46O9 — CID 167105695

IUPAC[4-[(E)-3-[4-[4-[3-cyclopropyl-4-(6-formyloxyhexoxy)phenyl]phenyl]phenyl]prop-2-enoyl]oxy-3-methylphenyl] 4-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(-c4ccc(-c5ccc(OCCCCCCOC=O)c(C6CC6)c5)cc4)cc3)c(C)c2)cc1
InChIInChI=1S/C49H46O9/c1-33(2)48(52)56-42-22-19-40(20-23-42)49(53)57-43-24-26-45(34(3)30-43)58-47(51)27-10-35-8-11-36(12-9-35)37-13-15-38(16-14-37)41-21-25-46(44(31-41)39-17-18-39)55-29-7-5-4-6-28-54-32-50/h8-16,19-27,30-32,39H,1,4-7,17-18,28-29H2,2-3H3/b27-10+
InChIKeyZIECILIIMDVYLH-YPXUMCKCSA-N
MW778.90 g/mol
LogP10.64
Rot. Bonds19

About [4-[(E)-3-[4-[4-[3-cyclopropyl-4-(6-formyloxyhexoxy)phenyl]phenyl]phenyl]prop-2-enoyl]oxy-3-methylphenyl] 4-(2-methylprop-2-enoyloxy)benzoate

[4-[(E)-3-[4-[4-[3-cyclopropyl-4-(6-formyloxyhexoxy)phenyl]phenyl]phenyl]prop-2-enoyl]oxy-3-methylphenyl] 4-(2-methylprop-2-enoyloxy)benzoate (PubChem CID 167105695) has the molecular formula C49H46O9 and a molecular weight of 778.90 g/mol. Its IUPAC name is [4-[(E)-3-[4-[4-[3-cyclopropyl-4-(6-formyloxyhexoxy)phenyl]phenyl]phenyl]prop-2-enoyl]oxy-3-methylphenyl] 4-(2-methylprop-2-enoyloxy)benzoate.

Molecular Properties

Compound Name[4-[(E)-3-[4-[4-[3-cyclopropyl-4-(6-formyloxyhexoxy)phenyl]phenyl]phenyl]prop-2-enoyl]oxy-3-methylphenyl] 4-(2-methylprop-2-enoyloxy)benzoate
PubChem CID167105695
Molecular FormulaC49H46O9
Molecular Weight778.90 g/mol
Exact Mass778.31
IUPAC Name[4-[(E)-3-[4-[4-[3-cyclopropyl-4-(6-formyloxyhexoxy)phenyl]phenyl]phenyl]prop-2-enoyl]oxy-3-methylphenyl] 4-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(-c4ccc(-c5ccc(OCCCCCCOC=O)c(C6CC6)c5)cc4)cc3)c(C)c2)cc1
InChIInChI=1S/C49H46O9/c1-33(2)48(52)56-42-22-19-40(20-23-42)49(53)57-43-24-26-45(34(3)30-43)58-47(51)27-10-35-8-11-36(12-9-35)37-13-15-38(16-14-37)41-21-25-46(44(31-41)39-17-18-39)55-29-7-5-4-6-28-54-32-50/h8-16,19-27,30-32,39H,1,4-7,17-18,28-29H2,2-3H3/b27-10+
InChIKeyZIECILIIMDVYLH-YPXUMCKCSA-N
XLogP10.64
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.90
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-methyl-4-[(E)-3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate
CID 129281761
[3-methyl-4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-[4-(3-methylbuta-1,3-dien-2-yloxy)butoxy]benzoate
CID 154620091
[3-methyl-4-[(E)-3-[7-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]-9,10-dihydrophenanthren-2-yl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate
CID 148716568
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 18690292
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;pentyl formate
CID 143823283
[2-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate;(E)-3-[3-methyl-4-[4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoyl]oxyphenyl]prop-2-enoic acid
CID 160765061
[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate
CID 70290865
[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 101373256
(3-methyl-4-prop-2-enoyloxybutyl) 4-[4-[(E)-3-[3-methyl-4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]oxyphenyl]benzoate
CID 89384925
[4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxoprop-1-enyl]phenyl] 2-methylprop-2-enoate
CID 118657767
2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-(4-prop-2-enoyloxycyclohexyl)cyclohexyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 146668879
[4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
CID 123840848

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[4-[4-[3-cyclopropyl-4-(6-formyloxyhexoxy)phenyl]phenyl]phenyl]prop-2-enoyl]oxy-3-methylphenyl] 4-(2-methylprop-2-enoyloxy)benzoate?
The IUPAC name of [4-[(E)-3-[4-[4-[3-cyclopropyl-4-(6-formyloxyhexoxy)phenyl]phenyl]phenyl]prop-2-enoyl]oxy-3-methylphenyl] 4-(2-methylprop-2-enoyloxy)benzoate (CID 167105695) is [4-[(E)-3-[4-[4-[3-cyclopropyl-4-(6-formyloxyhexoxy)phenyl]phenyl]phenyl]prop-2-enoyl]oxy-3-methylphenyl] 4-(2-methylprop-2-enoyloxy)benzoate.
What is the SMILES notation for [4-[(E)-3-[4-[4-[3-cyclopropyl-4-(6-formyloxyhexoxy)phenyl]phenyl]phenyl]prop-2-enoyl]oxy-3-methylphenyl] 4-(2-methylprop-2-enoyloxy)benzoate?
The canonical SMILES for [4-[(E)-3-[4-[4-[3-cyclopropyl-4-(6-formyloxyhexoxy)phenyl]phenyl]phenyl]prop-2-enoyl]oxy-3-methylphenyl] 4-(2-methylprop-2-enoyloxy)benzoate is C=C(C)C(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(-c4ccc(-c5ccc(OCCCCCCOC=O)c(C6CC6)c5)cc4)cc3)c(C)c2)cc1.
What is the InChIKey of [4-[(E)-3-[4-[4-[3-cyclopropyl-4-(6-formyloxyhexoxy)phenyl]phenyl]phenyl]prop-2-enoyl]oxy-3-methylphenyl] 4-(2-methylprop-2-enoyloxy)benzoate?
The InChIKey is ZIECILIIMDVYLH-YPXUMCKCSA-N. The full InChI is InChI=1S/C49H46O9/c1-33(2)48(52)56-42-22-19-40(20-23-42)49(53)57-43-24-26-45(34(3)30-43)58-47(51)27-10-35-8-11-36(12-9-35)37-13-15-38(16-14-37)41-21-25-46(44(31-41)39-17-18-39)55-29-7-5-4-6-28-54-32-50/h8-16,19-27,30-32,39H,1,4-7,17-18,28-29H2,2-3H3/b27-10+.
What are the key properties of [4-[(E)-3-[4-[4-[3-cyclopropyl-4-(6-formyloxyhexoxy)phenyl]phenyl]phenyl]prop-2-enoyl]oxy-3-methylphenyl] 4-(2-methylprop-2-enoyloxy)benzoate?
[4-[(E)-3-[4-[4-[3-cyclopropyl-4-(6-formyloxyhexoxy)phenyl]phenyl]phenyl]prop-2-enoyl]oxy-3-methylphenyl] 4-(2-methylprop-2-enoyloxy)benzoate has a molecular weight of 778.90 g/mol, XLogP of 10.64, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[4-[4-[3-cyclopropyl-4-(6-formyloxyhexoxy)phenyl]phenyl]phenyl]prop-2-enoyl]oxy-3-methylphenyl] 4-(2-methylprop-2-enoyloxy)benzoate is sourced from PubChem (CID 167105695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).