(Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid

C16H13NO7 — CID 112720092

IUPAC(Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid
SMILESCOc1cc([N+](=O)[O-])cc(/C=C(\C(=O)O)c2cccc(O)c2)c1O
InChIInChI=1S/C16H13NO7/c1-24-14-8-11(17(22)23)5-10(15(14)19)7-13(16(20)21)9-3-2-4-12(18)6-9/h2-8,18-19H,1H3,(H,20,21)/b13-7-
InChIKeyDRGYDULZLGBQPA-QPEQYQDCSA-N
MW331.28 g/mol
LogP2.64
Rot. Bonds5

About (Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid

(Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid (PubChem CID 112720092) has the molecular formula C16H13NO7 and a molecular weight of 331.28 g/mol. Its IUPAC name is (Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid
PubChem CID112720092
Molecular FormulaC16H13NO7
Molecular Weight331.28 g/mol
Exact Mass331.07
IUPAC Name(Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid
SMILESCOc1cc([N+](=O)[O-])cc(/C=C(\C(=O)O)c2cccc(O)c2)c1O
InChIInChI=1S/C16H13NO7/c1-24-14-8-11(17(22)23)5-10(15(14)19)7-13(16(20)21)9-3-2-4-12(18)6-9/h2-8,18-19H,1H3,(H,20,21)/b13-7-
InChIKeyDRGYDULZLGBQPA-QPEQYQDCSA-N
XLogP2.64
TPSA130.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid
CID 83950818
(Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381778
(Z)-3-(3-hydroxy-4-methoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid
CID 83950599
(Z)-2-(3,4-dimethylphenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 83954962
3-(2,5-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enoic acid
CID 145381862
2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 136733461
(Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid
CID 83953085
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 136712197
3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135673815
(Z)-2-(4-chlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 83954995
(E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381534
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 9448255

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid (CID 112720092) is (Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid is COc1cc([N+](=O)[O-])cc(/C=C(\C(=O)O)c2cccc(O)c2)c1O.
What is the InChIKey of (Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is DRGYDULZLGBQPA-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H13NO7/c1-24-14-8-11(17(22)23)5-10(15(14)19)7-13(16(20)21)9-3-2-4-12(18)6-9/h2-8,18-19H,1H3,(H,20,21)/b13-7-.
What are the key properties of (Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid?
(Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 331.28 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 112720092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).