[4-[7-cyclohexa-2,4-dien-1-yl-2-(4-hydroxyphenyl)heptan-2-yl]phenyl] [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] carbonate

C41H44O5 — CID 163853583

IUPAC[4-[7-cyclohexa-2,4-dien-1-yl-2-(4-hydroxyphenyl)heptan-2-yl]phenyl] [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] carbonate
SMILESCC(C)(c1ccc(O)cc1)c1ccc(OC(=O)Oc2ccc(C(C)(CCCCCC3C=CC=CC3)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C41H44O5/c1-40(2,31-13-21-35(42)22-14-31)32-17-25-37(26-18-32)45-39(44)46-38-27-19-34(20-28-38)41(3,33-15-23-36(43)24-16-33)29-9-5-8-12-30-10-6-4-7-11-30/h4,6-7,10,13-28,30,42-43H,5,8-9,11-12,29H2,1-3H3
InChIKeyOWKYSMSIOIYXNH-UHFFFAOYSA-N
MW616.80 g/mol
LogP10.39
Rot. Bonds12

About [4-[7-cyclohexa-2,4-dien-1-yl-2-(4-hydroxyphenyl)heptan-2-yl]phenyl] [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] carbonate

[4-[7-cyclohexa-2,4-dien-1-yl-2-(4-hydroxyphenyl)heptan-2-yl]phenyl] [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] carbonate (PubChem CID 163853583) has the molecular formula C41H44O5 and a molecular weight of 616.80 g/mol. Its IUPAC name is [4-[7-cyclohexa-2,4-dien-1-yl-2-(4-hydroxyphenyl)heptan-2-yl]phenyl] [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] carbonate.

Molecular Properties

Compound Name[4-[7-cyclohexa-2,4-dien-1-yl-2-(4-hydroxyphenyl)heptan-2-yl]phenyl] [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] carbonate
PubChem CID163853583
Molecular FormulaC41H44O5
Molecular Weight616.80 g/mol
Exact Mass616.32
IUPAC Name[4-[7-cyclohexa-2,4-dien-1-yl-2-(4-hydroxyphenyl)heptan-2-yl]phenyl] [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] carbonate
SMILESCC(C)(c1ccc(O)cc1)c1ccc(OC(=O)Oc2ccc(C(C)(CCCCCC3C=CC=CC3)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C41H44O5/c1-40(2,31-13-21-35(42)22-14-31)32-17-25-37(26-18-32)45-39(44)46-38-27-19-34(20-28-38)41(3,33-15-23-36(43)24-16-33)29-9-5-8-12-30-10-6-4-7-11-30/h4,6-7,10,13-28,30,42-43H,5,8-9,11-12,29H2,1-3H3
InChIKeyOWKYSMSIOIYXNH-UHFFFAOYSA-N
XLogP10.39
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.80
LogP ≤ 510.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate
CID 58351625
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate
CID 71326283
4-[2-[4-[6-[4-[2-[4-[6-[4-[2-(4-hydroxyphenyl)undecan-2-yl]phenoxy]pyrimidin-4-yl]oxyphenyl]propan-2-yl]phenoxy]pyrimidin-4-yl]oxyphenyl]propan-2-yl]phenol
CID 163945857
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate
CID 101191413
[4-[2-[4-[4-(methoxymethyl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(methoxymethyl)phenyl] carbonate
CID 59205641
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]carbonyloxybenzoate
CID 89098058
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
4-(2-phenyloctan-2-yl)phenol
CID 174541966
decanedioic acid;4-[(4-hydroxyphenyl)disulfanyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol;10-O-[4-[[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]disulfanyl]phenyl] 1-O-[4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] decanedioate
CID 159874478
4,4-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]pentanoic acid
CID 70654079
[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 59938996
4-cyclohexa-2,4-dien-1-ylbutanamide
CID 138478327

Frequently Asked Questions

What is the IUPAC name of [4-[7-cyclohexa-2,4-dien-1-yl-2-(4-hydroxyphenyl)heptan-2-yl]phenyl] [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] carbonate?
The IUPAC name of [4-[7-cyclohexa-2,4-dien-1-yl-2-(4-hydroxyphenyl)heptan-2-yl]phenyl] [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] carbonate (CID 163853583) is [4-[7-cyclohexa-2,4-dien-1-yl-2-(4-hydroxyphenyl)heptan-2-yl]phenyl] [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] carbonate.
What is the SMILES notation for [4-[7-cyclohexa-2,4-dien-1-yl-2-(4-hydroxyphenyl)heptan-2-yl]phenyl] [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] carbonate?
The canonical SMILES for [4-[7-cyclohexa-2,4-dien-1-yl-2-(4-hydroxyphenyl)heptan-2-yl]phenyl] [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] carbonate is CC(C)(c1ccc(O)cc1)c1ccc(OC(=O)Oc2ccc(C(C)(CCCCCC3C=CC=CC3)c3ccc(O)cc3)cc2)cc1.
What is the InChIKey of [4-[7-cyclohexa-2,4-dien-1-yl-2-(4-hydroxyphenyl)heptan-2-yl]phenyl] [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] carbonate?
The InChIKey is OWKYSMSIOIYXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44O5/c1-40(2,31-13-21-35(42)22-14-31)32-17-25-37(26-18-32)45-39(44)46-38-27-19-34(20-28-38)41(3,33-15-23-36(43)24-16-33)29-9-5-8-12-30-10-6-4-7-11-30/h4,6-7,10,13-28,30,42-43H,5,8-9,11-12,29H2,1-3H3.
What are the key properties of [4-[7-cyclohexa-2,4-dien-1-yl-2-(4-hydroxyphenyl)heptan-2-yl]phenyl] [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] carbonate?
[4-[7-cyclohexa-2,4-dien-1-yl-2-(4-hydroxyphenyl)heptan-2-yl]phenyl] [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] carbonate has a molecular weight of 616.80 g/mol, XLogP of 10.39, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-cyclohexa-2,4-dien-1-yl-2-(4-hydroxyphenyl)heptan-2-yl]phenyl] [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] carbonate is sourced from PubChem (CID 163853583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).