(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid

C16H13NO5 — CID 82152609

IUPAC(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C\c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13NO5/c18-16(19)9-7-12-6-8-15(14(10-12)17(20)21)22-11-13-4-2-1-3-5-13/h1-10H,11H2,(H,18,19)/b9-7-
InChIKeyRNHCBTHDRBKJME-CLFYSBASSA-N
MW299.28 g/mol
LogP3.27
Rot. Bonds6

About (Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid

(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid (PubChem CID 82152609) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is (Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid
PubChem CID82152609
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C\c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13NO5/c18-16(19)9-7-12-6-8-15(14(10-12)17(20)21)22-11-13-4-2-1-3-5-13/h1-10H,11H2,(H,18,19)/b9-7-
InChIKeyRNHCBTHDRBKJME-CLFYSBASSA-N
XLogP3.27
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 82152605
(E)-1-(3-methoxyphenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 6917360
(E)-3-[4-(2-fluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 80694288
(E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid
CID 81114819
(E)-3-[4-(2,2-difluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 54939622
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
(E)-3-(4-hydroxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 89404903
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
(E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3-nitrophenyl]prop-2-enoic acid
CID 43312324
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
(E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid
CID 43137799

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid (CID 82152609) is (Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid is O=C(O)/C=C\c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of (Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid?
The InChIKey is RNHCBTHDRBKJME-CLFYSBASSA-N. The full InChI is InChI=1S/C16H13NO5/c18-16(19)9-7-12-6-8-15(14(10-12)17(20)21)22-11-13-4-2-1-3-5-13/h1-10H,11H2,(H,18,19)/b9-7-.
What are the key properties of (Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid?
(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid has a molecular weight of 299.28 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 82152609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).