3-(5-chloro-2-hydroxy-3-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one

C16H12ClNO5 — CID 54271531

IUPAC3-(5-chloro-2-hydroxy-3-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2cc(Cl)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C16H12ClNO5/c1-23-13-5-2-10(3-6-13)15(19)7-4-11-8-12(17)9-14(16(11)20)18(21)22/h2-9,20H,1H3
InChIKeyRKMBMFNTTQSTGN-UHFFFAOYSA-N
MW333.73 g/mol
LogP3.86
Rot. Bonds5

About 3-(5-chloro-2-hydroxy-3-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one

3-(5-chloro-2-hydroxy-3-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 54271531) has the molecular formula C16H12ClNO5 and a molecular weight of 333.73 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-3-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxy-3-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID54271531
Molecular FormulaC16H12ClNO5
Molecular Weight333.73 g/mol
Exact Mass333.04
IUPAC Name3-(5-chloro-2-hydroxy-3-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2cc(Cl)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C16H12ClNO5/c1-23-13-5-2-10(3-6-13)15(19)7-4-11-8-12(17)9-14(16(11)20)18(21)22/h2-9,20H,1H3
InChIKeyRKMBMFNTTQSTGN-UHFFFAOYSA-N
XLogP3.86
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 18990406
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
1-(4-chlorophenyl)-3-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 54369733
(Z)-3-(4-chloro-2-nitrophenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 5372217
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135957570
(E)-3-(5-chloro-2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 10732055
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 8829771
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4650509
2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4-methoxybenzaldehyde
CID 50922958
(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 52694942
methyl 3-[(Z)-3-(5-methoxy-2-nitrophenyl)prop-2-enoyl]benzoate
CID 145358422

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxy-3-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(5-chloro-2-hydroxy-3-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 54271531) is 3-(5-chloro-2-hydroxy-3-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxy-3-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(5-chloro-2-hydroxy-3-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)C=Cc2cc(Cl)cc([N+](=O)[O-])c2O)cc1.
What is the InChIKey of 3-(5-chloro-2-hydroxy-3-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is RKMBMFNTTQSTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO5/c1-23-13-5-2-10(3-6-13)15(19)7-4-11-8-12(17)9-14(16(11)20)18(21)22/h2-9,20H,1H3.
What are the key properties of 3-(5-chloro-2-hydroxy-3-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
3-(5-chloro-2-hydroxy-3-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 333.73 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxy-3-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54271531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).