[4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate

C35H42O7 — CID 122424910

IUPAC[4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OC(CCCCC)Oc1ccc(C(=O)Oc2ccc(OCc3ccc(OCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C35H42O7/c1-4-7-9-11-25-38-29-17-13-27(14-18-29)26-39-30-21-23-32(24-22-30)41-35(37)28-15-19-31(20-16-28)40-34(12-10-8-5-2)42-33(36)6-3/h6,13-24,34H,3-5,7-12,25-26H2,1-2H3
InChIKeyRCPKHJNXVNTHJQ-UHFFFAOYSA-N
MW574.71 g/mol
LogP8.46
Rot. Bonds19

About [4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate

[4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 122424910) has the molecular formula C35H42O7 and a molecular weight of 574.71 g/mol. Its IUPAC name is [4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate
PubChem CID122424910
Molecular FormulaC35H42O7
Molecular Weight574.71 g/mol
Exact Mass574.29
IUPAC Name[4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OC(CCCCC)Oc1ccc(C(=O)Oc2ccc(OCc3ccc(OCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C35H42O7/c1-4-7-9-11-25-38-29-17-13-27(14-18-29)26-39-30-21-23-32(24-22-30)41-35(37)28-15-19-31(20-16-28)40-34(12-10-8-5-2)42-33(36)6-3/h6,13-24,34H,3-5,7-12,25-26H2,1-2H3
InChIKeyRCPKHJNXVNTHJQ-UHFFFAOYSA-N
XLogP8.46
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.71
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate 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-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-hexoxybenzoate
CID 59386488
[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59386505
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hexoxybenzoate
CID 59386494
[2-methyl-4-[4-(1-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 153438758
[3-methoxy-4-[4-(1-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 176764622
hexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate
CID 159606520
[4-(1-prop-2-enoyloxypentoxy)phenyl] 4-prop-2-enoylbenzoate
CID 89276913
[4-(1-prop-2-enoyloxyoctoxy)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate
CID 88849566
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
[4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate
CID 54149036
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of [4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate (CID 122424910) is [4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OC(CCCCC)Oc1ccc(C(=O)Oc2ccc(OCc3ccc(OCCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is RCPKHJNXVNTHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O7/c1-4-7-9-11-25-38-29-17-13-27(14-18-29)26-39-30-21-23-32(24-22-30)41-35(37)28-15-19-31(20-16-28)40-34(12-10-8-5-2)42-33(36)6-3/h6,13-24,34H,3-5,7-12,25-26H2,1-2H3.
What are the key properties of [4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate?
[4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 574.71 g/mol, XLogP of 8.46, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 122424910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).