(E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one

C25H24ClNO4 — CID 41308132

IUPAC(E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)/C=C/C3=Cc4cc(Cl)ccc4OC3)CC2)cc1
InChIInChI=1S/C25H24ClNO4/c1-30-22-6-3-18(4-7-22)25(29)19-10-12-27(13-11-19)24(28)9-2-17-14-20-15-21(26)5-8-23(20)31-16-17/h2-9,14-15,19H,10-13,16H2,1H3/b9-2+
InChIKeyZNAYVSIQPWCLRK-XNWCZRBMSA-N
MW437.92 g/mol
LogP4.80
Rot. Bonds5

About (E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 41308132) has the molecular formula C25H24ClNO4 and a molecular weight of 437.92 g/mol. Its IUPAC name is (E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID41308132
Molecular FormulaC25H24ClNO4
Molecular Weight437.92 g/mol
Exact Mass437.14
IUPAC Name(E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)/C=C/C3=Cc4cc(Cl)ccc4OC3)CC2)cc1
InChIInChI=1S/C25H24ClNO4/c1-30-22-6-3-18(4-7-22)25(29)19-10-12-27(13-11-19)24(28)9-2-17-14-20-15-21(26)5-8-23(20)31-16-17/h2-9,14-15,19H,10-13,16H2,1H3/b9-2+
InChIKeyZNAYVSIQPWCLRK-XNWCZRBMSA-N
XLogP4.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 26978496
N-[1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 33309407
(E)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 86822277
(E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 41308232
(E)-3-(2,4-dichlorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 41310449
(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 41307024
(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 41308316
(E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 47073899
(6-chloro-2H-chromen-3-yl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 24517923
[1-(2-chlorobenzoyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 25473798
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 41307867
[1-(5-chloro-2-methylphenyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 173184334

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one (CID 41308132) is (E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one is COc1ccc(C(=O)C2CCN(C(=O)/C=C/C3=Cc4cc(Cl)ccc4OC3)CC2)cc1.
What is the InChIKey of (E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is ZNAYVSIQPWCLRK-XNWCZRBMSA-N. The full InChI is InChI=1S/C25H24ClNO4/c1-30-22-6-3-18(4-7-22)25(29)19-10-12-27(13-11-19)24(28)9-2-17-14-20-15-21(26)5-8-23(20)31-16-17/h2-9,14-15,19H,10-13,16H2,1H3/b9-2+.
What are the key properties of (E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 437.92 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 41308132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).