(2Z,5E)-6-[1-[(2,5-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid

C17H13F2NO4 — CID 72711164

IUPAC(2Z,5E)-6-[1-[(2,5-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
SMILESO=C(/C=C(\O)C(=O)O)/C=C/c1cccn1Cc1cc(F)ccc1F
InChIInChI=1S/C17H13F2NO4/c18-12-3-6-15(19)11(8-12)10-20-7-1-2-13(20)4-5-14(21)9-16(22)17(23)24/h1-9,22H,10H2,(H,23,24)/b5-4+,16-9-
InChIKeyIQGYVNMVXCTPBK-VFBGFVPRSA-N
MW333.29 g/mol
LogP2.92
Rot. Bonds6

About (2Z,5E)-6-[1-[(2,5-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid

(2Z,5E)-6-[1-[(2,5-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid (PubChem CID 72711164) has the molecular formula C17H13F2NO4 and a molecular weight of 333.29 g/mol. Its IUPAC name is (2Z,5E)-6-[1-[(2,5-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid.

Molecular Properties

Compound Name(2Z,5E)-6-[1-[(2,5-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
PubChem CID72711164
Molecular FormulaC17H13F2NO4
Molecular Weight333.29 g/mol
Exact Mass333.08
IUPAC Name(2Z,5E)-6-[1-[(2,5-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
SMILESO=C(/C=C(\O)C(=O)O)/C=C/c1cccn1Cc1cc(F)ccc1F
InChIInChI=1S/C17H13F2NO4/c18-12-3-6-15(19)11(8-12)10-20-7-1-2-13(20)4-5-14(21)9-16(22)17(23)24/h1-9,22H,10H2,(H,23,24)/b5-4+,16-9-
InChIKeyIQGYVNMVXCTPBK-VFBGFVPRSA-N
XLogP2.92
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
CID 6479228
(2Z,5E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
CID 6479230
(E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
CID 39150558
(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
CID 73334597
(E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]-N-hydroxyprop-2-enamide
CID 87266058
(E)-3-[1-[(2-methoxyphenyl)methyl]pyrrol-2-yl]prop-2-enamide
CID 170878136
5-[(2,5-difluorophenyl)methyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 155977230
1-[(2-chloro-5-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 102616561
4-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 71120428
3-[(2,5-difluorophenyl)methyl]-1,3-thiazol-2-one
CID 115659281
5-fluoro-2-[(2-oxo-1-pyridinyl)methyl]benzoic acid
CID 63292697
1-[(2,5-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771887

Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-6-[1-[(2,5-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
The IUPAC name of (2Z,5E)-6-[1-[(2,5-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid (CID 72711164) is (2Z,5E)-6-[1-[(2,5-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid.
What is the SMILES notation for (2Z,5E)-6-[1-[(2,5-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
The canonical SMILES for (2Z,5E)-6-[1-[(2,5-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid is O=C(/C=C(\O)C(=O)O)/C=C/c1cccn1Cc1cc(F)ccc1F.
What is the InChIKey of (2Z,5E)-6-[1-[(2,5-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
The InChIKey is IQGYVNMVXCTPBK-VFBGFVPRSA-N. The full InChI is InChI=1S/C17H13F2NO4/c18-12-3-6-15(19)11(8-12)10-20-7-1-2-13(20)4-5-14(21)9-16(22)17(23)24/h1-9,22H,10H2,(H,23,24)/b5-4+,16-9-.
What are the key properties of (2Z,5E)-6-[1-[(2,5-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
(2Z,5E)-6-[1-[(2,5-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid has a molecular weight of 333.29 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-6-[1-[(2,5-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid is sourced from PubChem (CID 72711164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).