3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-4-methylpyrrole-2-carboxylic acid

C24H25NO4 — CID 142136243

IUPAC3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-4-methylpyrrole-2-carboxylic acid
SMILESCOc1cccc(Cn2cc(C)c(-c3ccc(OCC4CC4)cc3)c2C(=O)O)c1
InChIInChI=1S/C24H25NO4/c1-16-13-25(14-18-4-3-5-21(12-18)28-2)23(24(26)27)22(16)19-8-10-20(11-9-19)29-15-17-6-7-17/h3-5,8-13,17H,6-7,14-15H2,1-2H3,(H,26,27)
InChIKeyYOZPUKBGUVSBSH-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.01
Rot. Bonds8

About 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-4-methylpyrrole-2-carboxylic acid

3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-4-methylpyrrole-2-carboxylic acid (PubChem CID 142136243) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-4-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-4-methylpyrrole-2-carboxylic acid
PubChem CID142136243
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-4-methylpyrrole-2-carboxylic acid
SMILESCOc1cccc(Cn2cc(C)c(-c3ccc(OCC4CC4)cc3)c2C(=O)O)c1
InChIInChI=1S/C24H25NO4/c1-16-13-25(14-18-4-3-5-21(12-18)28-2)23(24(26)27)22(16)19-8-10-20(11-9-19)29-15-17-6-7-17/h3-5,8-13,17H,6-7,14-15H2,1-2H3,(H,26,27)
InChIKeyYOZPUKBGUVSBSH-UHFFFAOYSA-N
XLogP5.01
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-4-methylpyrrole-2-carboxylic acid with MolForge

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Related Compounds

5-(carboxymethoxy)-3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 10278700
3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-phenylmethoxyindole-2-carboxylic acid
CID 22676794
1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indole-2-carboxylic acid
CID 10274111
2-[3-[4-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]oxyacetic acid
CID 10119223
1-benzyl-4-methyl-3-(4-methylphenyl)pyrrole-2-carboxylic acid
CID 67147752
[3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]indol-2-yl]methanol
CID 142136286
1-[1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indol-2-yl]ethanone
CID 59066246
ethyl 3-bromo-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylate
CID 22676836
(2R)-2-[[4-[(3-methoxyphenyl)methoxy]phenoxy]methyl]pyrrolidine-1-carboxylic acid
CID 69402656
(6S)-6-benzyl-4-[4-(cyclopropylmethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 122600841
(2R,3R)-1-[[3-(cyclohexylmethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124794
2-[3-(cyclopropylmethoxy)phenyl]acetic acid
CID 61398066

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-4-methylpyrrole-2-carboxylic acid?
The IUPAC name of 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-4-methylpyrrole-2-carboxylic acid (CID 142136243) is 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-4-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-4-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-4-methylpyrrole-2-carboxylic acid is COc1cccc(Cn2cc(C)c(-c3ccc(OCC4CC4)cc3)c2C(=O)O)c1.
What is the InChIKey of 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-4-methylpyrrole-2-carboxylic acid?
The InChIKey is YOZPUKBGUVSBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-16-13-25(14-18-4-3-5-21(12-18)28-2)23(24(26)27)22(16)19-8-10-20(11-9-19)29-15-17-6-7-17/h3-5,8-13,17H,6-7,14-15H2,1-2H3,(H,26,27).
What are the key properties of 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-4-methylpyrrole-2-carboxylic acid?
3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-4-methylpyrrole-2-carboxylic acid has a molecular weight of 391.47 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-4-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 142136243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).