1-O-methyl 5-O-[4-[3-(4-phenylphenyl)prop-2-enoyloxy]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate

C32H34O6 — CID 76628888

IUPAC1-O-methyl 5-O-[4-[3-(4-phenylphenyl)prop-2-enoyloxy]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)Oc1ccc(OC(=O)C=Cc2ccc(-c3ccccc3)cc2)cc1)C(=O)OC
InChIInChI=1S/C32H34O6/c1-6-32(4,30(35)36-5)22-31(2,3)29(34)38-27-19-17-26(18-20-27)37-28(33)21-14-23-12-15-25(16-13-23)24-10-8-7-9-11-24/h7-21H,6,22H2,1-5H3
InChIKeyWEKYIRZYBBNDLF-UHFFFAOYSA-N
MW514.62 g/mol
LogP6.88
Rot. Bonds10

About 1-O-methyl 5-O-[4-[3-(4-phenylphenyl)prop-2-enoyloxy]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate

1-O-methyl 5-O-[4-[3-(4-phenylphenyl)prop-2-enoyloxy]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 76628888) has the molecular formula C32H34O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is 1-O-methyl 5-O-[4-[3-(4-phenylphenyl)prop-2-enoyloxy]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-methyl 5-O-[4-[3-(4-phenylphenyl)prop-2-enoyloxy]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID76628888
Molecular FormulaC32H34O6
Molecular Weight514.62 g/mol
Exact Mass514.24
IUPAC Name1-O-methyl 5-O-[4-[3-(4-phenylphenyl)prop-2-enoyloxy]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)Oc1ccc(OC(=O)C=Cc2ccc(-c3ccccc3)cc2)cc1)C(=O)OC
InChIInChI=1S/C32H34O6/c1-6-32(4,30(35)36-5)22-31(2,3)29(34)38-27-19-17-26(18-20-27)37-28(33)21-14-23-12-15-25(16-13-23)24-10-8-7-9-11-24/h7-21H,6,22H2,1-5H3
InChIKeyWEKYIRZYBBNDLF-UHFFFAOYSA-N
XLogP6.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 6275541
methyl 2-ethyl-2,6-dimethyl-6-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate
CID 58489892
bis((4-tert-butylphenyl) (E)-3-[4-(4-tert-butylphenyl)phenyl]prop-2-enoate);bis([4-(4-tert-butylphenyl)phenyl] (E)-3-(4-tert-butylphenyl)prop-2-enoate);ethane
CID 162204319
[4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate
CID 89035764
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
methyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate
CID 76777420
1-O-[2-(2-hydroxyethoxy)ethyl] 5-O-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 155639531
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate
CID 153307234
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146
(4-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175340
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 5-O-[4-[3-(4-phenylphenyl)prop-2-enoyloxy]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-methyl 5-O-[4-[3-(4-phenylphenyl)prop-2-enoyloxy]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate (CID 76628888) is 1-O-methyl 5-O-[4-[3-(4-phenylphenyl)prop-2-enoyloxy]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-methyl 5-O-[4-[3-(4-phenylphenyl)prop-2-enoyloxy]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-methyl 5-O-[4-[3-(4-phenylphenyl)prop-2-enoyloxy]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)Oc1ccc(OC(=O)C=Cc2ccc(-c3ccccc3)cc2)cc1)C(=O)OC.
What is the InChIKey of 1-O-methyl 5-O-[4-[3-(4-phenylphenyl)prop-2-enoyloxy]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is WEKYIRZYBBNDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O6/c1-6-32(4,30(35)36-5)22-31(2,3)29(34)38-27-19-17-26(18-20-27)37-28(33)21-14-23-12-15-25(16-13-23)24-10-8-7-9-11-24/h7-21H,6,22H2,1-5H3.
What are the key properties of 1-O-methyl 5-O-[4-[3-(4-phenylphenyl)prop-2-enoyloxy]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-methyl 5-O-[4-[3-(4-phenylphenyl)prop-2-enoyloxy]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 514.62 g/mol, XLogP of 6.88, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 5-O-[4-[3-(4-phenylphenyl)prop-2-enoyloxy]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 76628888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).