[4-[1-(4-methoxy-3-methylphenyl)cyclohexyl]-2-methylphenyl] 4-acetylnaphthalene-1-carboxylate

C34H34O4 — CID 153279975

IUPAC[4-[1-(4-methoxy-3-methylphenyl)cyclohexyl]-2-methylphenyl] 4-acetylnaphthalene-1-carboxylate
SMILESCOc1ccc(C2(c3ccc(OC(=O)c4ccc(C(C)=O)c5ccccc45)c(C)c3)CCCCC2)cc1C
InChIInChI=1S/C34H34O4/c1-22-20-25(12-16-31(22)37-4)34(18-8-5-9-19-34)26-13-17-32(23(2)21-26)38-33(36)30-15-14-27(24(3)35)28-10-6-7-11-29(28)30/h6-7,10-17,20-21H,5,8-9,18-19H2,1-4H3
InChIKeyZZIPXRNJXZEEQS-UHFFFAOYSA-N
MW506.64 g/mol
LogP8.14
Rot. Bonds6

About [4-[1-(4-methoxy-3-methylphenyl)cyclohexyl]-2-methylphenyl] 4-acetylnaphthalene-1-carboxylate

[4-[1-(4-methoxy-3-methylphenyl)cyclohexyl]-2-methylphenyl] 4-acetylnaphthalene-1-carboxylate (PubChem CID 153279975) has the molecular formula C34H34O4 and a molecular weight of 506.64 g/mol. Its IUPAC name is [4-[1-(4-methoxy-3-methylphenyl)cyclohexyl]-2-methylphenyl] 4-acetylnaphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-[1-(4-methoxy-3-methylphenyl)cyclohexyl]-2-methylphenyl] 4-acetylnaphthalene-1-carboxylate
PubChem CID153279975
Molecular FormulaC34H34O4
Molecular Weight506.64 g/mol
Exact Mass506.25
IUPAC Name[4-[1-(4-methoxy-3-methylphenyl)cyclohexyl]-2-methylphenyl] 4-acetylnaphthalene-1-carboxylate
SMILESCOc1ccc(C2(c3ccc(OC(=O)c4ccc(C(C)=O)c5ccccc45)c(C)c3)CCCCC2)cc1C
InChIInChI=1S/C34H34O4/c1-22-20-25(12-16-31(22)37-4)34(18-8-5-9-19-34)26-13-17-32(23(2)21-26)38-33(36)30-15-14-27(24(3)35)28-10-6-7-11-29(28)30/h6-7,10-17,20-21H,5,8-9,18-19H2,1-4H3
InChIKeyZZIPXRNJXZEEQS-UHFFFAOYSA-N
XLogP8.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(4-methoxy-3-methylphenyl)cyclopentyl]-2-methylphenyl] 3-acetylbenzoate
CID 23547410
[4-[1-[4-(4-ethyl-1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-methylphenyl]cyclododecyl]-2-methylphenyl] 4-ethyl-1,3-dioxo-2-benzofuran-5-carboxylate
CID 172692628
[2-methyl-4-[1-(3-methyl-4-prop-2-enoyloxyphenyl)cyclopentyl]phenyl] prop-2-enoate
CID 59739110
[4-[[10-[4-[4-[1-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl]anthracen-9-yl]methyl]phenyl] acetate
CID 169303376
1-methoxy-4-[2-(4-methoxy-3-methylphenyl)butan-2-yl]-2-methylbenzene;1-methoxy-4-[1-(4-methoxy-3-methylphenyl)cyclohexyl]-2-methylbenzene
CID 167577887
1-(4-methoxy-3-methylphenyl)cyclopentane-1-carbohydrazide
CID 116844399
1-(4-methoxy-3-methylphenyl)cyclopentane-1-carbaldehyde
CID 82127349
(4-methoxynaphthalen-1-yl)-(1-methylcyclohexyl)methanone
CID 106826561
[4-[1-[4-[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate
CID 90295507
[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenyl] methyl carbonate;methyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
CID 158694343
[4-[1-[4-[4-[10-[[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyloxyphenyl]methyl]anthracen-9-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] [4-(4-methoxy-3-methylphenyl)-2-methylphenyl] carbonate
CID 169303379
1-(4-methoxy-3-methylphenyl)cyclopropane-1-carbaldehyde
CID 82125542

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-methoxy-3-methylphenyl)cyclohexyl]-2-methylphenyl] 4-acetylnaphthalene-1-carboxylate?
The IUPAC name of [4-[1-(4-methoxy-3-methylphenyl)cyclohexyl]-2-methylphenyl] 4-acetylnaphthalene-1-carboxylate (CID 153279975) is [4-[1-(4-methoxy-3-methylphenyl)cyclohexyl]-2-methylphenyl] 4-acetylnaphthalene-1-carboxylate.
What is the SMILES notation for [4-[1-(4-methoxy-3-methylphenyl)cyclohexyl]-2-methylphenyl] 4-acetylnaphthalene-1-carboxylate?
The canonical SMILES for [4-[1-(4-methoxy-3-methylphenyl)cyclohexyl]-2-methylphenyl] 4-acetylnaphthalene-1-carboxylate is COc1ccc(C2(c3ccc(OC(=O)c4ccc(C(C)=O)c5ccccc45)c(C)c3)CCCCC2)cc1C.
What is the InChIKey of [4-[1-(4-methoxy-3-methylphenyl)cyclohexyl]-2-methylphenyl] 4-acetylnaphthalene-1-carboxylate?
The InChIKey is ZZIPXRNJXZEEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O4/c1-22-20-25(12-16-31(22)37-4)34(18-8-5-9-19-34)26-13-17-32(23(2)21-26)38-33(36)30-15-14-27(24(3)35)28-10-6-7-11-29(28)30/h6-7,10-17,20-21H,5,8-9,18-19H2,1-4H3.
What are the key properties of [4-[1-(4-methoxy-3-methylphenyl)cyclohexyl]-2-methylphenyl] 4-acetylnaphthalene-1-carboxylate?
[4-[1-(4-methoxy-3-methylphenyl)cyclohexyl]-2-methylphenyl] 4-acetylnaphthalene-1-carboxylate has a molecular weight of 506.64 g/mol, XLogP of 8.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-methoxy-3-methylphenyl)cyclohexyl]-2-methylphenyl] 4-acetylnaphthalene-1-carboxylate is sourced from PubChem (CID 153279975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).