2-[[4-phenyl-1-[(6-phenylmethoxynaphthalen-2-yl)methyl]pyrrol-3-yl]methylidene]butanoic acid

C33H29NO3 — CID 69423915

IUPAC2-[[4-phenyl-1-[(6-phenylmethoxynaphthalen-2-yl)methyl]pyrrol-3-yl]methylidene]butanoic acid
SMILESCCC(=Cc1cn(Cc2ccc3cc(OCc4ccccc4)ccc3c2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C33H29NO3/c1-2-26(33(35)36)18-30-21-34(22-32(30)27-11-7-4-8-12-27)20-25-13-14-29-19-31(16-15-28(29)17-25)37-23-24-9-5-3-6-10-24/h3-19,21-22H,2,20,23H2,1H3,(H,35,36)
InChIKeySPQFUVHVZVLXPJ-UHFFFAOYSA-N
MW487.60 g/mol
LogP7.81
Rot. Bonds9

About 2-[[4-phenyl-1-[(6-phenylmethoxynaphthalen-2-yl)methyl]pyrrol-3-yl]methylidene]butanoic acid

2-[[4-phenyl-1-[(6-phenylmethoxynaphthalen-2-yl)methyl]pyrrol-3-yl]methylidene]butanoic acid (PubChem CID 69423915) has the molecular formula C33H29NO3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[[4-phenyl-1-[(6-phenylmethoxynaphthalen-2-yl)methyl]pyrrol-3-yl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[4-phenyl-1-[(6-phenylmethoxynaphthalen-2-yl)methyl]pyrrol-3-yl]methylidene]butanoic acid
PubChem CID69423915
Molecular FormulaC33H29NO3
Molecular Weight487.60 g/mol
Exact Mass487.21
IUPAC Name2-[[4-phenyl-1-[(6-phenylmethoxynaphthalen-2-yl)methyl]pyrrol-3-yl]methylidene]butanoic acid
SMILESCCC(=Cc1cn(Cc2ccc3cc(OCc4ccccc4)ccc3c2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C33H29NO3/c1-2-26(33(35)36)18-30-21-34(22-32(30)27-11-7-4-8-12-27)20-25-13-14-29-19-31(16-15-28(29)17-25)37-23-24-9-5-3-6-10-24/h3-19,21-22H,2,20,23H2,1H3,(H,35,36)
InChIKeySPQFUVHVZVLXPJ-UHFFFAOYSA-N
XLogP7.81
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-phenyl-1-[(6-phenylmethoxynaphthalen-2-yl)methyl]pyrrole
CID 70123556
2-[[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]methylidene]butanoic acid
CID 69422741
methyl 4-phenyl-1-[(4-phenylmethoxyphenyl)methyl]pyrrole-3-carboxylate
CID 23024961
[4-phenyl-1-[(4-phenylmethoxyphenyl)methyl]pyrrol-3-yl]methanol
CID 23025097
2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid
CID 54097807
2-phenyl-5-phenylmethoxyphenol
CID 123808909
3,4-bis[3,4-bis(phenylmethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]pyrrole
CID 141383099
3-[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoic acid
CID 70032868
[1-[(4-methylphenyl)methyl]-5-phenylmethoxyindol-2-yl] propanoate
CID 174491603
1-methyl-4-[(7-phenylmethoxynaphthalen-2-yl)methyl]piperazine
CID 138106389
ethyl 2-[(6-phenylmethoxynaphthalen-2-yl)methylamino]acetate
CID 86051914
2-[4-(naphthalen-2-yloxymethyl)phenyl]acetic acid
CID 20984477

Frequently Asked Questions

What is the IUPAC name of 2-[[4-phenyl-1-[(6-phenylmethoxynaphthalen-2-yl)methyl]pyrrol-3-yl]methylidene]butanoic acid?
The IUPAC name of 2-[[4-phenyl-1-[(6-phenylmethoxynaphthalen-2-yl)methyl]pyrrol-3-yl]methylidene]butanoic acid (CID 69423915) is 2-[[4-phenyl-1-[(6-phenylmethoxynaphthalen-2-yl)methyl]pyrrol-3-yl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[4-phenyl-1-[(6-phenylmethoxynaphthalen-2-yl)methyl]pyrrol-3-yl]methylidene]butanoic acid?
The canonical SMILES for 2-[[4-phenyl-1-[(6-phenylmethoxynaphthalen-2-yl)methyl]pyrrol-3-yl]methylidene]butanoic acid is CCC(=Cc1cn(Cc2ccc3cc(OCc4ccccc4)ccc3c2)cc1-c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[4-phenyl-1-[(6-phenylmethoxynaphthalen-2-yl)methyl]pyrrol-3-yl]methylidene]butanoic acid?
The InChIKey is SPQFUVHVZVLXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO3/c1-2-26(33(35)36)18-30-21-34(22-32(30)27-11-7-4-8-12-27)20-25-13-14-29-19-31(16-15-28(29)17-25)37-23-24-9-5-3-6-10-24/h3-19,21-22H,2,20,23H2,1H3,(H,35,36).
What are the key properties of 2-[[4-phenyl-1-[(6-phenylmethoxynaphthalen-2-yl)methyl]pyrrol-3-yl]methylidene]butanoic acid?
2-[[4-phenyl-1-[(6-phenylmethoxynaphthalen-2-yl)methyl]pyrrol-3-yl]methylidene]butanoic acid has a molecular weight of 487.60 g/mol, XLogP of 7.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-phenyl-1-[(6-phenylmethoxynaphthalen-2-yl)methyl]pyrrol-3-yl]methylidene]butanoic acid is sourced from PubChem (CID 69423915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).