5-[5-[(E)-3-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-3-oxoprop-1-enyl]furan-2-yl]-2-hydroxybenzoic acid

C23H18N2O9 — CID 46242425

IUPAC5-[5-[(E)-3-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-3-oxoprop-1-enyl]furan-2-yl]-2-hydroxybenzoic acid
SMILESO=C(/C=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C23H18N2O9/c26-19-8-3-14(12-17(19)22(28)29)20-9-6-16(34-20)7-10-21(27)24-18(23(30)31)11-13-1-4-15(5-2-13)25(32)33/h1-10,12,18,26H,11H2,(H,24,27)(H,28,29)(H,30,31)/b10-7+/t18-/m0/s1
InChIKeyCVXTXAMVXZMFKS-HKMNZKMDSA-N
MW466.40 g/mol
LogP3.08
Rot. Bonds9

About 5-[5-[(E)-3-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-3-oxoprop-1-enyl]furan-2-yl]-2-hydroxybenzoic acid

5-[5-[(E)-3-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-3-oxoprop-1-enyl]furan-2-yl]-2-hydroxybenzoic acid (PubChem CID 46242425) has the molecular formula C23H18N2O9 and a molecular weight of 466.40 g/mol. Its IUPAC name is 5-[5-[(E)-3-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-3-oxoprop-1-enyl]furan-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[5-[(E)-3-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-3-oxoprop-1-enyl]furan-2-yl]-2-hydroxybenzoic acid
PubChem CID46242425
Molecular FormulaC23H18N2O9
Molecular Weight466.40 g/mol
Exact Mass466.10
IUPAC Name5-[5-[(E)-3-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-3-oxoprop-1-enyl]furan-2-yl]-2-hydroxybenzoic acid
SMILESO=C(/C=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C23H18N2O9/c26-19-8-3-14(12-17(19)22(28)29)20-9-6-16(34-20)7-10-21(27)24-18(23(30)31)11-13-1-4-15(5-2-13)25(32)33/h1-10,12,18,26H,11H2,(H,24,27)(H,28,29)(H,30,31)/b10-7+/t18-/m0/s1
InChIKeyCVXTXAMVXZMFKS-HKMNZKMDSA-N
XLogP3.08
TPSA180.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(E)-3-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-3-oxoprop-1-enyl]furan-2-yl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[5-[(E)-3-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-3-oxoprop-1-enyl]furan-2-yl]-2-hydroxybenzoic acid (CID 46242425) is 5-[5-[(E)-3-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-3-oxoprop-1-enyl]furan-2-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[5-[(E)-3-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-3-oxoprop-1-enyl]furan-2-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[5-[(E)-3-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-3-oxoprop-1-enyl]furan-2-yl]-2-hydroxybenzoic acid is O=C(/C=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 5-[5-[(E)-3-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-3-oxoprop-1-enyl]furan-2-yl]-2-hydroxybenzoic acid?
The InChIKey is CVXTXAMVXZMFKS-HKMNZKMDSA-N. The full InChI is InChI=1S/C23H18N2O9/c26-19-8-3-14(12-17(19)22(28)29)20-9-6-16(34-20)7-10-21(27)24-18(23(30)31)11-13-1-4-15(5-2-13)25(32)33/h1-10,12,18,26H,11H2,(H,24,27)(H,28,29)(H,30,31)/b10-7+/t18-/m0/s1.
What are the key properties of 5-[5-[(E)-3-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-3-oxoprop-1-enyl]furan-2-yl]-2-hydroxybenzoic acid?
5-[5-[(E)-3-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-3-oxoprop-1-enyl]furan-2-yl]-2-hydroxybenzoic acid has a molecular weight of 466.40 g/mol, XLogP of 3.08, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(E)-3-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-3-oxoprop-1-enyl]furan-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 46242425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).