[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(3,4-dimethylcycloheptyl)oxybenzoate

C26H30O5 — CID 131993878

IUPAC[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(3,4-dimethylcycloheptyl)oxybenzoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OC3CCCC(C)C(C)C3)cc2)cc1
InChIInChI=1S/C26H30O5/c1-18-5-4-6-24(17-19(18)2)30-22-14-10-21(11-15-22)26(28)31-23-12-7-20(8-13-23)9-16-25(27)29-3/h7-16,18-19,24H,4-6,17H2,1-3H3/b16-9+
InChIKeyBIRJLXHHAPMZAA-CXUHLZMHSA-N
MW422.52 g/mol
LogP5.69
Rot. Bonds6

About [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(3,4-dimethylcycloheptyl)oxybenzoate

[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(3,4-dimethylcycloheptyl)oxybenzoate (PubChem CID 131993878) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(3,4-dimethylcycloheptyl)oxybenzoate.

Molecular Properties

Compound Name[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(3,4-dimethylcycloheptyl)oxybenzoate
PubChem CID131993878
Molecular FormulaC26H30O5
Molecular Weight422.52 g/mol
Exact Mass422.21
IUPAC Name[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(3,4-dimethylcycloheptyl)oxybenzoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OC3CCCC(C)C(C)C3)cc2)cc1
InChIInChI=1S/C26H30O5/c1-18-5-4-6-24(17-19(18)2)30-22-14-10-21(11-15-22)26(28)31-23-12-7-20(8-13-23)9-16-25(27)29-3/h7-16,18-19,24H,4-6,17H2,1-3H3/b16-9+
InChIKeyBIRJLXHHAPMZAA-CXUHLZMHSA-N
XLogP5.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate
CID 145350914
CID 158937132
CID 158937132
methyl (E)-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]prop-2-enoate
CID 67145671
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate
CID 154967135
[4-(phenoxymethoxycarbonyl)phenyl] 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 155202513
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[4-[methoxy(dimethyl)silyl]butoxy]benzoate
CID 20716709
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
4-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 64746307
[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3523563
[4-[[(3S,6R)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
CID 58251755
[4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate
CID 45276598
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(3,4-dimethylcycloheptyl)oxybenzoate?
The IUPAC name of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(3,4-dimethylcycloheptyl)oxybenzoate (CID 131993878) is [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(3,4-dimethylcycloheptyl)oxybenzoate.
What is the SMILES notation for [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(3,4-dimethylcycloheptyl)oxybenzoate?
The canonical SMILES for [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(3,4-dimethylcycloheptyl)oxybenzoate is COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OC3CCCC(C)C(C)C3)cc2)cc1.
What is the InChIKey of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(3,4-dimethylcycloheptyl)oxybenzoate?
The InChIKey is BIRJLXHHAPMZAA-CXUHLZMHSA-N. The full InChI is InChI=1S/C26H30O5/c1-18-5-4-6-24(17-19(18)2)30-22-14-10-21(11-15-22)26(28)31-23-12-7-20(8-13-23)9-16-25(27)29-3/h7-16,18-19,24H,4-6,17H2,1-3H3/b16-9+.
What are the key properties of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(3,4-dimethylcycloheptyl)oxybenzoate?
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(3,4-dimethylcycloheptyl)oxybenzoate has a molecular weight of 422.52 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(3,4-dimethylcycloheptyl)oxybenzoate is sourced from PubChem (CID 131993878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).