(2-chlorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone;(3-nitrophenyl)-phenylmethanone

C27H19ClN2O8 — CID 159253921

IUPAC(2-chlorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone;(3-nitrophenyl)-phenylmethanone
SMILESCOc1cc(C(=O)c2ccccc2Cl)cc([N+](=O)[O-])c1O.O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10ClNO5.C13H9NO3/c1-21-12-7-8(6-11(14(12)18)16(19)20)13(17)9-4-2-3-5-10(9)15;15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17/h2-7,18H,1H3;1-9H
InChIKeyKVQNSCGMGAXZGD-UHFFFAOYSA-N
MW534.91 g/mol
LogP6.02
Rot. Bonds7

About (2-chlorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone;(3-nitrophenyl)-phenylmethanone

(2-chlorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone;(3-nitrophenyl)-phenylmethanone (PubChem CID 159253921) has the molecular formula C27H19ClN2O8 and a molecular weight of 534.91 g/mol. Its IUPAC name is (2-chlorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone;(3-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Name(2-chlorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone;(3-nitrophenyl)-phenylmethanone
PubChem CID159253921
Molecular FormulaC27H19ClN2O8
Molecular Weight534.91 g/mol
Exact Mass534.08
IUPAC Name(2-chlorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone;(3-nitrophenyl)-phenylmethanone
SMILESCOc1cc(C(=O)c2ccccc2Cl)cc([N+](=O)[O-])c1O.O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10ClNO5.C13H9NO3/c1-21-12-7-8(6-11(14(12)18)16(19)20)13(17)9-4-2-3-5-10(9)15;15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17/h2-7,18H,1H3;1-9H
InChIKeyKVQNSCGMGAXZGD-UHFFFAOYSA-N
XLogP6.02
TPSA149.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.91
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone
CID 21458993
2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile
CID 21459123
[3-[(2,6-dichlorophenyl)methoxy]-4-hydroxy-5-nitrophenyl]-(2-nitrophenyl)methanone
CID 10790249
(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone
CID 158356325
(4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone;(4-hydroxy-3-methoxyphenyl)-(4-methylphenyl)methanone
CID 158639636
[4-hydroxy-3-(methoxymethoxy)-5-nitrophenyl]-(2-nitrophenyl)methanone
CID 10593813
2-(3-nitrobenzoyl)benzoyl chloride
CID 86186966
(2-chlorophenyl)-(4-hydroxy-3-methoxyphenyl)methanone
CID 21459016
(3,4-dinitrophenyl)-(3-nitrophenyl)methanone
CID 3092902
(3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone
CID 159399191
1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-phenylpropan-1-one
CID 10924608
1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one
CID 11045278

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone;(3-nitrophenyl)-phenylmethanone?
The IUPAC name of (2-chlorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone;(3-nitrophenyl)-phenylmethanone (CID 159253921) is (2-chlorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone;(3-nitrophenyl)-phenylmethanone.
What is the SMILES notation for (2-chlorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone;(3-nitrophenyl)-phenylmethanone?
The canonical SMILES for (2-chlorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone;(3-nitrophenyl)-phenylmethanone is COc1cc(C(=O)c2ccccc2Cl)cc([N+](=O)[O-])c1O.O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2-chlorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone;(3-nitrophenyl)-phenylmethanone?
The InChIKey is KVQNSCGMGAXZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO5.C13H9NO3/c1-21-12-7-8(6-11(14(12)18)16(19)20)13(17)9-4-2-3-5-10(9)15;15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17/h2-7,18H,1H3;1-9H.
What are the key properties of (2-chlorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone;(3-nitrophenyl)-phenylmethanone?
(2-chlorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone;(3-nitrophenyl)-phenylmethanone has a molecular weight of 534.91 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone;(3-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 159253921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).