(E)-3-[3-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]prop-2-enoic acid

C19H16N2O3 — CID 135493339

IUPAC(E)-3-[3-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]prop-2-enoic acid
SMILES[H]/N=C1/C(c2ccccc2)=C(O)CN1c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C19H16N2O3/c20-19-18(14-6-2-1-3-7-14)16(22)12-21(19)15-8-4-5-13(11-15)9-10-17(23)24/h1-11,20,22H,12H2,(H,23,24)/b10-9+,20-19-
InChIKeyIARNHYMCXXKQIF-OOLHVZIJSA-N
MW320.35 g/mol
LogP3.55
Rot. Bonds4

About (E)-3-[3-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]prop-2-enoic acid

(E)-3-[3-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]prop-2-enoic acid (PubChem CID 135493339) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is (E)-3-[3-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]prop-2-enoic acid
PubChem CID135493339
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name(E)-3-[3-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]prop-2-enoic acid
SMILES[H]/N=C1/C(c2ccccc2)=C(O)CN1c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C19H16N2O3/c20-19-18(14-6-2-1-3-7-14)16(22)12-21(19)15-8-4-5-13(11-15)9-10-17(23)24/h1-11,20,22H,12H2,(H,23,24)/b10-9+,20-19-
InChIKeyIARNHYMCXXKQIF-OOLHVZIJSA-N
XLogP3.55
TPSA84.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid
CID 103551548
bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 174847074
(E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid
CID 119091443
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid
CID 87253241
3-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]prop-2-enoic acid
CID 168633227
(E)-3-[3-(2-azaspiro[3.5]nonan-2-yl)phenyl]prop-2-enoic acid
CID 115341036
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]prop-2-enoic acid (CID 135493339) is (E)-3-[3-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]prop-2-enoic acid is [H]/N=C1/C(c2ccccc2)=C(O)CN1c1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is IARNHYMCXXKQIF-OOLHVZIJSA-N. The full InChI is InChI=1S/C19H16N2O3/c20-19-18(14-6-2-1-3-7-14)16(22)12-21(19)15-8-4-5-13(11-15)9-10-17(23)24/h1-11,20,22H,12H2,(H,23,24)/b10-9+,20-19-.
What are the key properties of (E)-3-[3-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[3-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 320.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3-hydroxy-5-imino-4-phenyl-2H-pyrrol-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 135493339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).