[2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone

C32H34ClNO4 — CID 67594243

IUPAC[2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone
SMILESCOc1ccc2c(C(=O)C3=CCC(OCCN4CCCCC4)C=C3)c(-c3ccc(OC)c(Cl)c3)ccc2c1
InChIInChI=1S/C32H34ClNO4/c1-36-26-12-14-28-23(20-26)8-13-27(24-9-15-30(37-2)29(33)21-24)31(28)32(35)22-6-10-25(11-7-22)38-19-18-34-16-4-3-5-17-34/h6-10,12-15,20-21,25H,3-5,11,16-19H2,1-2H3
InChIKeyWTSZAJQSFXMHFB-UHFFFAOYSA-N
MW532.08 g/mol
LogP7.12
Rot. Bonds9

About [2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone

[2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone (PubChem CID 67594243) has the molecular formula C32H34ClNO4 and a molecular weight of 532.08 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone
PubChem CID67594243
Molecular FormulaC32H34ClNO4
Molecular Weight532.08 g/mol
Exact Mass531.22
IUPAC Name[2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone
SMILESCOc1ccc2c(C(=O)C3=CCC(OCCN4CCCCC4)C=C3)c(-c3ccc(OC)c(Cl)c3)ccc2c1
InChIInChI=1S/C32H34ClNO4/c1-36-26-12-14-28-23(20-26)8-13-27(24-9-15-30(37-2)29(33)21-24)31(28)32(35)22-6-10-25(11-7-22)38-19-18-34-16-4-3-5-17-34/h6-10,12-15,20-21,25H,3-5,11,16-19H2,1-2H3
InChIKeyWTSZAJQSFXMHFB-UHFFFAOYSA-N
XLogP7.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.08
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-ethyl-6-methoxynaphthalen-1-yl)-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone
CID 67658259
[2-(4-chloro-2-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19362215
[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanol
CID 10207050
4-methoxy-3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]-N-methylbenzenesulfonamide
CID 59804103
2-methoxy-3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]benzoic acid
CID 58877996
[2-(3,4-dihydroxyphenyl)-6-hydroxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19362234
1-[2-[4-[[6-methoxy-2-(3-methoxy-4-methylphenyl)naphthalen-1-yl]methyl]phenoxy]ethyl]piperidine
CID 18182724
[2-(3-chloro-4-methoxyphenyl)-6-methoxy-3,4-dihydronaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanol
CID 18182621
1-[2-[4-[2-(4-methoxyphenyl)-4-propan-2-yloxyphenoxy]phenoxy]ethyl]piperidine
CID 70102098
5-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]-1,3-dihydro-2-benzothiophene 2,2-dioxide
CID 59751453
1-[6-(2-chloro-4-methoxyphenoxy)hexyl]pyrrolidine
CID 18921937
[2-(3-fluorophenyl)-6-hydroxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;hydrochloride
CID 68950038

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone?
The IUPAC name of [2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone (CID 67594243) is [2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone.
What is the SMILES notation for [2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone?
The canonical SMILES for [2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone is COc1ccc2c(C(=O)C3=CCC(OCCN4CCCCC4)C=C3)c(-c3ccc(OC)c(Cl)c3)ccc2c1.
What is the InChIKey of [2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone?
The InChIKey is WTSZAJQSFXMHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClNO4/c1-36-26-12-14-28-23(20-26)8-13-27(24-9-15-30(37-2)29(33)21-24)31(28)32(35)22-6-10-25(11-7-22)38-19-18-34-16-4-3-5-17-34/h6-10,12-15,20-21,25H,3-5,11,16-19H2,1-2H3.
What are the key properties of [2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone?
[2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone has a molecular weight of 532.08 g/mol, XLogP of 7.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone is sourced from PubChem (CID 67594243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).