1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfonylpyrrole-2-carboxylic acid

C28H28ClNO5S — CID 161368083

IUPAC1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfonylpyrrole-2-carboxylic acid
SMILESCc1cc(OCCCn2c(C)c(S(=O)(=O)c3cccc4ccccc34)c(C)c2C(=O)O)cc(C)c1Cl
InChIInChI=1S/C28H28ClNO5S/c1-17-15-22(16-18(2)25(17)29)35-14-8-13-30-20(4)27(19(3)26(30)28(31)32)36(33,34)24-12-7-10-21-9-5-6-11-23(21)24/h5-7,9-12,15-16H,8,13-14H2,1-4H3,(H,31,32)
InChIKeyVQBWKTVFBRXHHI-UHFFFAOYSA-N
MW526.05 g/mol
LogP6.53
Rot. Bonds8

About 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfonylpyrrole-2-carboxylic acid

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfonylpyrrole-2-carboxylic acid (PubChem CID 161368083) has the molecular formula C28H28ClNO5S and a molecular weight of 526.05 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfonylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfonylpyrrole-2-carboxylic acid
PubChem CID161368083
Molecular FormulaC28H28ClNO5S
Molecular Weight526.05 g/mol
Exact Mass525.14
IUPAC Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfonylpyrrole-2-carboxylic acid
SMILESCc1cc(OCCCn2c(C)c(S(=O)(=O)c3cccc4ccccc34)c(C)c2C(=O)O)cc(C)c1Cl
InChIInChI=1S/C28H28ClNO5S/c1-17-15-22(16-18(2)25(17)29)35-14-8-13-30-20(4)27(19(3)26(30)28(31)32)36(33,34)24-12-7-10-21-9-5-6-11-23(21)24/h5-7,9-12,15-16H,8,13-14H2,1-4H3,(H,31,32)
InChIKeyVQBWKTVFBRXHHI-UHFFFAOYSA-N
XLogP6.53
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.05
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfonylpyrrole-2-carboxylic acid?
The IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfonylpyrrole-2-carboxylic acid (CID 161368083) is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfonylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfonylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfonylpyrrole-2-carboxylic acid is Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3cccc4ccccc34)c(C)c2C(=O)O)cc(C)c1Cl.
What is the InChIKey of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfonylpyrrole-2-carboxylic acid?
The InChIKey is VQBWKTVFBRXHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO5S/c1-17-15-22(16-18(2)25(17)29)35-14-8-13-30-20(4)27(19(3)26(30)28(31)32)36(33,34)24-12-7-10-21-9-5-6-11-23(21)24/h5-7,9-12,15-16H,8,13-14H2,1-4H3,(H,31,32).
What are the key properties of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfonylpyrrole-2-carboxylic acid?
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfonylpyrrole-2-carboxylic acid has a molecular weight of 526.05 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,5-dimethyl-4-naphthalen-1-ylsulfonylpyrrole-2-carboxylic acid is sourced from PubChem (CID 161368083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).