2-[3-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]phenyl]acetic acid

C23H20N2O7 — CID 59594904

IUPAC2-[3-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(-c2ccccc2NC(=O)CCc2cc(O)c(O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H20N2O7/c26-20-12-15(11-19(23(20)30)25(31)32)8-9-21(27)24-18-7-2-1-6-17(18)16-5-3-4-14(10-16)13-22(28)29/h1-7,10-12,26,30H,8-9,13H2,(H,24,27)(H,28,29)
InChIKeyHDRQJTJMLBMJEA-UHFFFAOYSA-N
MW436.42 g/mol
LogP3.87
Rot. Bonds8

About 2-[3-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]phenyl]acetic acid

2-[3-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]phenyl]acetic acid (PubChem CID 59594904) has the molecular formula C23H20N2O7 and a molecular weight of 436.42 g/mol. Its IUPAC name is 2-[3-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]phenyl]acetic acid
PubChem CID59594904
Molecular FormulaC23H20N2O7
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Name2-[3-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(-c2ccccc2NC(=O)CCc2cc(O)c(O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H20N2O7/c26-20-12-15(11-19(23(20)30)25(31)32)8-9-21(27)24-18-7-2-1-6-17(18)16-5-3-4-14(10-16)13-22(28)29/h1-7,10-12,26,30H,8-9,13H2,(H,24,27)(H,28,29)
InChIKeyHDRQJTJMLBMJEA-UHFFFAOYSA-N
XLogP3.87
TPSA150.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

(3Z)-3-[(E)-2-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]prop-1-enyl]hexa-3,5-dienoic acid
CID 89366686
2-[5-[2-[3-(3,4,5-trihydroxyphenyl)propanoylamino]phenyl]thiophen-2-yl]acetic acid
CID 11258464
3-(3-bromophenyl)-N-(2-phenylphenyl)propanamide
CID 112789618
2-(2-nitrophenyl)-N-(2-phenylphenyl)acetamide
CID 888362
N-(2-hydroxy-6-nitrophenyl)-3-phenylpropanamide
CID 107681392
2-[3-[2-[3-(carboxymethyl)phenyl]phenyl]phenyl]acetic acid
CID 118456825
3-(3,4-dihydroxy-5-nitrophenyl)propanethioic S-acid
CID 18990355
2-[3-(3-phenylpropanoylamino)phenyl]acetic acid
CID 28759486
(3Z,4E)-5-[2-[[2-(3,4-dihydroxy-5-nitrophenyl)acetyl]amino]phenyl]-3-ethylidenehepta-4,6-dienoic acid
CID 89366685
N-(2-amino-5-chloro-3-nitrophenyl)-3-phenylpropanamide
CID 118727818
2-[3-(2-nitrophenyl)propanoylamino]benzoic acid
CID 141007938
N-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide
CID 86912979

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]phenyl]acetic acid (CID 59594904) is 2-[3-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]phenyl]acetic acid is O=C(O)Cc1cccc(-c2ccccc2NC(=O)CCc2cc(O)c(O)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-[3-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]phenyl]acetic acid?
The InChIKey is HDRQJTJMLBMJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O7/c26-20-12-15(11-19(23(20)30)25(31)32)8-9-21(27)24-18-7-2-1-6-17(18)16-5-3-4-14(10-16)13-22(28)29/h1-7,10-12,26,30H,8-9,13H2,(H,24,27)(H,28,29).
What are the key properties of 2-[3-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]phenyl]acetic acid?
2-[3-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]phenyl]acetic acid has a molecular weight of 436.42 g/mol, XLogP of 3.87, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3-(3,4-dihydroxy-5-nitrophenyl)propanoylamino]phenyl]phenyl]acetic acid is sourced from PubChem (CID 59594904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).