(4Z,5E)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4,5-di(ethylidene)pyrrole-3-carboxylic acid

C20H24ClNO3 — CID 155137328

IUPAC(4Z,5E)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4,5-di(ethylidene)pyrrole-3-carboxylic acid
SMILESC/C=c1/c(C(=O)O)cn(CCCOc2cc(C)c(Cl)c(C)c2)/c1=C/C
InChIInChI=1S/C20H24ClNO3/c1-5-16-17(20(23)24)12-22(18(16)6-2)8-7-9-25-15-10-13(3)19(21)14(4)11-15/h5-6,10-12H,7-9H2,1-4H3,(H,23,24)/b16-5-,18-6+
InChIKeyXIIFKAHICGLYKN-WSAZBVPLSA-N
MW361.87 g/mol
LogP3.53
Rot. Bonds6

About (4Z,5E)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4,5-di(ethylidene)pyrrole-3-carboxylic acid

(4Z,5E)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4,5-di(ethylidene)pyrrole-3-carboxylic acid (PubChem CID 155137328) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is (4Z,5E)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4,5-di(ethylidene)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(4Z,5E)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4,5-di(ethylidene)pyrrole-3-carboxylic acid
PubChem CID155137328
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC Name(4Z,5E)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4,5-di(ethylidene)pyrrole-3-carboxylic acid
SMILESC/C=c1/c(C(=O)O)cn(CCCOc2cc(C)c(Cl)c(C)c2)/c1=C/C
InChIInChI=1S/C20H24ClNO3/c1-5-16-17(20(23)24)12-22(18(16)6-2)8-7-9-25-15-10-13(3)19(21)14(4)11-15/h5-6,10-12H,7-9H2,1-4H3,(H,23,24)/b16-5-,18-6+
InChIKeyXIIFKAHICGLYKN-WSAZBVPLSA-N
XLogP3.53
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of (4Z,5E)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4,5-di(ethylidene)pyrrole-3-carboxylic acid?
The IUPAC name of (4Z,5E)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4,5-di(ethylidene)pyrrole-3-carboxylic acid (CID 155137328) is (4Z,5E)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4,5-di(ethylidene)pyrrole-3-carboxylic acid.
What is the SMILES notation for (4Z,5E)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4,5-di(ethylidene)pyrrole-3-carboxylic acid?
The canonical SMILES for (4Z,5E)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4,5-di(ethylidene)pyrrole-3-carboxylic acid is C/C=c1/c(C(=O)O)cn(CCCOc2cc(C)c(Cl)c(C)c2)/c1=C/C.
What is the InChIKey of (4Z,5E)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4,5-di(ethylidene)pyrrole-3-carboxylic acid?
The InChIKey is XIIFKAHICGLYKN-WSAZBVPLSA-N. The full InChI is InChI=1S/C20H24ClNO3/c1-5-16-17(20(23)24)12-22(18(16)6-2)8-7-9-25-15-10-13(3)19(21)14(4)11-15/h5-6,10-12H,7-9H2,1-4H3,(H,23,24)/b16-5-,18-6+.
What are the key properties of (4Z,5E)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4,5-di(ethylidene)pyrrole-3-carboxylic acid?
(4Z,5E)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4,5-di(ethylidene)pyrrole-3-carboxylic acid has a molecular weight of 361.87 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5E)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4,5-di(ethylidene)pyrrole-3-carboxylic acid is sourced from PubChem (CID 155137328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).