(4E)-4-[[4-[(2-methyl-5-phenyl-1H-pyrrol-3-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid

C29H28N2O4 — CID 141242001

IUPAC(4E)-4-[[4-[(2-methyl-5-phenyl-1H-pyrrol-3-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid
SMILESCc1[nH]c(-c2ccccc2)cc1COc1ccc(CO/N=C(\CCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C29H28N2O4/c1-21-25(18-28(30-21)24-10-6-3-7-11-24)20-34-26-14-12-22(13-15-26)19-35-31-27(16-17-29(32)33)23-8-4-2-5-9-23/h2-15,18,30H,16-17,19-20H2,1H3,(H,32,33)/b31-27+
InChIKeyGMJZURFCLXAXMX-TVKQRKNISA-N
MW468.55 g/mol
LogP6.35
Rot. Bonds11

About (4E)-4-[[4-[(2-methyl-5-phenyl-1H-pyrrol-3-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid

(4E)-4-[[4-[(2-methyl-5-phenyl-1H-pyrrol-3-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid (PubChem CID 141242001) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is (4E)-4-[[4-[(2-methyl-5-phenyl-1H-pyrrol-3-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(4E)-4-[[4-[(2-methyl-5-phenyl-1H-pyrrol-3-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid
PubChem CID141242001
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name(4E)-4-[[4-[(2-methyl-5-phenyl-1H-pyrrol-3-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid
SMILESCc1[nH]c(-c2ccccc2)cc1COc1ccc(CO/N=C(\CCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C29H28N2O4/c1-21-25(18-28(30-21)24-10-6-3-7-11-24)20-34-26-14-12-22(13-15-26)19-35-31-27(16-17-29(32)33)23-8-4-2-5-9-23/h2-15,18,30H,16-17,19-20H2,1H3,(H,32,33)/b31-27+
InChIKeyGMJZURFCLXAXMX-TVKQRKNISA-N
XLogP6.35
TPSA83.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4E)-4-[[4-[(2-methyl-5-phenyl-1H-pyrrol-3-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(7E)-7-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-7-phenylheptanoic acid
CID 11060312
8-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-8-phenyloctanoic acid
CID 54356396
methyl (4E)-4-phenyl-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methoxyimino]butanoate
CID 11730378
methyl (4Z)-4-phenyl-4-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methoxyimino]butanoate
CID 86589820
(4Z)-1,4-diphenyl-4-phenylmethoxyiminobutan-1-one
CID 88532291
methyl 4-phenyl-4-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]butanoate
CID 54335741
methyl (4E)-4-phenyl-4-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]butanoate
CID 10950792
(6Z)-2,2-dimethyl-6-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-6-phenylhexanoic acid
CID 86589849
(6E)-6-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-6-phenylhexanoate
CID 22344559
ethyl (8E)-8-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-8-phenyloctanoate
CID 11092886
3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640142
3-[2-cyano-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640209

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[(2-methyl-5-phenyl-1H-pyrrol-3-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid?
The IUPAC name of (4E)-4-[[4-[(2-methyl-5-phenyl-1H-pyrrol-3-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid (CID 141242001) is (4E)-4-[[4-[(2-methyl-5-phenyl-1H-pyrrol-3-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid.
What is the SMILES notation for (4E)-4-[[4-[(2-methyl-5-phenyl-1H-pyrrol-3-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid?
The canonical SMILES for (4E)-4-[[4-[(2-methyl-5-phenyl-1H-pyrrol-3-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid is Cc1[nH]c(-c2ccccc2)cc1COc1ccc(CO/N=C(\CCC(=O)O)c2ccccc2)cc1.
What is the InChIKey of (4E)-4-[[4-[(2-methyl-5-phenyl-1H-pyrrol-3-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid?
The InChIKey is GMJZURFCLXAXMX-TVKQRKNISA-N. The full InChI is InChI=1S/C29H28N2O4/c1-21-25(18-28(30-21)24-10-6-3-7-11-24)20-34-26-14-12-22(13-15-26)19-35-31-27(16-17-29(32)33)23-8-4-2-5-9-23/h2-15,18,30H,16-17,19-20H2,1H3,(H,32,33)/b31-27+.
What are the key properties of (4E)-4-[[4-[(2-methyl-5-phenyl-1H-pyrrol-3-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid?
(4E)-4-[[4-[(2-methyl-5-phenyl-1H-pyrrol-3-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid has a molecular weight of 468.55 g/mol, XLogP of 6.35, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-[(2-methyl-5-phenyl-1H-pyrrol-3-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid is sourced from PubChem (CID 141242001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).