1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid

C25H29NO3 — CID 25030436

IUPAC1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
SMILESCCCCCCCn1cc(-c2ccc(OCc3ccccc3)cc2)cc1C(=O)O
InChIInChI=1S/C25H29NO3/c1-2-3-4-5-9-16-26-18-22(17-24(26)25(27)28)21-12-14-23(15-13-21)29-19-20-10-7-6-8-11-20/h6-8,10-15,17-18H,2-5,9,16,19H2,1H3,(H,27,28)
InChIKeyFOJPLVRJIFMICI-UHFFFAOYSA-N
MW391.51 g/mol
LogP6.40
Rot. Bonds11

About 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid

1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid (PubChem CID 25030436) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
PubChem CID25030436
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
SMILESCCCCCCCn1cc(-c2ccc(OCc3ccccc3)cc2)cc1C(=O)O
InChIInChI=1S/C25H29NO3/c1-2-3-4-5-9-16-26-18-22(17-24(26)25(27)28)21-12-14-23(15-13-21)29-19-20-10-7-6-8-11-20/h6-8,10-15,17-18H,2-5,9,16,19H2,1H3,(H,27,28)
InChIKeyFOJPLVRJIFMICI-UHFFFAOYSA-N
XLogP6.40
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-octyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030434
methyl 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 174538245
1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030432
1-[(3-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030200
[4-(4-phenylmethoxyphenyl)phenyl] nonanoate
CID 101126804
phenoxymethylbenzene;tetradecane
CID 175006528
2-(4-decoxyphenyl)-6-phenylmethoxynaphthalene
CID 139782099
(4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate
CID 15468088
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
1-hydroxyheptyl 4-phenylmethoxybenzoate
CID 141216856
[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214
1-[(2-chlorophenyl)methyl]-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid
CID 141148579

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid (CID 25030436) is 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid is CCCCCCCn1cc(-c2ccc(OCc3ccccc3)cc2)cc1C(=O)O.
What is the InChIKey of 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid?
The InChIKey is FOJPLVRJIFMICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-2-3-4-5-9-16-26-18-22(17-24(26)25(27)28)21-12-14-23(15-13-21)29-19-20-10-7-6-8-11-20/h6-8,10-15,17-18H,2-5,9,16,19H2,1H3,(H,27,28).
What are the key properties of 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid?
1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid has a molecular weight of 391.51 g/mol, XLogP of 6.40, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 25030436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).