(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one

C21H20Cl2O3 — CID 142654603

IUPAC(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2c(Cl)cccc2Cl)cc1OC1CCCC1
InChIInChI=1S/C21H20Cl2O3/c1-25-20-12-9-14(13-21(20)26-15-5-2-3-6-15)19(24)11-10-16-17(22)7-4-8-18(16)23/h4,7-13,15H,2-3,5-6H2,1H3/b11-10+
InChIKeyKAHBAXJCBCMQBA-ZHACJKMWSA-N
MW391.29 g/mol
LogP6.22
Rot. Bonds6

About (E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one

(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one (PubChem CID 142654603) has the molecular formula C21H20Cl2O3 and a molecular weight of 391.29 g/mol. Its IUPAC name is (E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
PubChem CID142654603
Molecular FormulaC21H20Cl2O3
Molecular Weight391.29 g/mol
Exact Mass390.08
IUPAC Name(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2c(Cl)cccc2Cl)cc1OC1CCCC1
InChIInChI=1S/C21H20Cl2O3/c1-25-20-12-9-14(13-21(20)26-15-5-2-3-6-15)19(24)11-10-16-17(22)7-4-8-18(16)23/h4,7-13,15H,2-3,5-6H2,1H3/b11-10+
InChIKeyKAHBAXJCBCMQBA-ZHACJKMWSA-N
XLogP6.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.29
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 142654604
(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 142654600
(E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 39433513
benzamide;3-cyclopentyloxy-4-methoxybenzamide
CID 18691056
(E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid
CID 82928444
2-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone
CID 117376031
2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone
CID 54438505
2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 9448682
1,3-dichloro-2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]benzene
CID 21221257
1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylbutan-1-one
CID 19892499
(3-cyclopentyloxy-4-methoxyphenyl)-pyridin-2-ylmethanone
CID 54358933
3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethenyl]benzoic acid
CID 54106348

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one (CID 142654603) is (E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2c(Cl)cccc2Cl)cc1OC1CCCC1.
What is the InChIKey of (E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one?
The InChIKey is KAHBAXJCBCMQBA-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H20Cl2O3/c1-25-20-12-9-14(13-21(20)26-15-5-2-3-6-15)19(24)11-10-16-17(22)7-4-8-18(16)23/h4,7-13,15H,2-3,5-6H2,1H3/b11-10+.
What are the key properties of (E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one?
(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one has a molecular weight of 391.29 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 142654603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).