(E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one

C19H15ClO2 — CID 46192582

IUPAC(E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)cc1
InChIInChI=1S/C19H15ClO2/c1-13-2-5-15(6-3-13)18(21)8-4-14-10-16-11-17(20)7-9-19(16)22-12-14/h2-11H,12H2,1H3/b8-4+
InChIKeyKYKPJCKIXLUDMI-XBXARRHUSA-N
MW310.78 g/mol
LogP4.86
Rot. Bonds3

About (E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one

(E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 46192582) has the molecular formula C19H15ClO2 and a molecular weight of 310.78 g/mol. Its IUPAC name is (E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID46192582
Molecular FormulaC19H15ClO2
Molecular Weight310.78 g/mol
Exact Mass310.08
IUPAC Name(E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)cc1
InChIInChI=1S/C19H15ClO2/c1-13-2-5-15(6-3-13)18(21)8-4-14-10-16-11-17(20)7-9-19(16)22-12-14/h2-11H,12H2,1H3/b8-4+
InChIKeyKYKPJCKIXLUDMI-XBXARRHUSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(6-chloro-2H-chromen-3-yl)-1-(5-methylfuran-2-yl)prop-2-en-1-one
CID 60586277
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-fluorophenyl)prop-2-en-1-one
CID 46192447
(E)-1-(2-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one
CID 46192581
(E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 47073899
(E)-3-(6-chloro-2H-chromen-3-yl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide
CID 110886570
(E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 41308132
(E)-N-(2-acetamido-5-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-enamide
CID 60621212
2-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]benzamide
CID 9399460
6-chloro-2H-chromene-3-carbonyl chloride
CID 2735716
3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide
CID 26787994
4-[3-(6,8-dichloro-2H-chromen-3-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 75929291
2-[4-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 134025024

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one (CID 46192582) is (E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)cc1.
What is the InChIKey of (E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is KYKPJCKIXLUDMI-XBXARRHUSA-N. The full InChI is InChI=1S/C19H15ClO2/c1-13-2-5-15(6-3-13)18(21)8-4-14-10-16-11-17(20)7-9-19(16)22-12-14/h2-11H,12H2,1H3/b8-4+.
What are the key properties of (E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 310.78 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 46192582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).