4-[[1-(4-chlorophenyl)propyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

C31H39ClN2O5 — CID 123869285

IUPAC4-[[1-(4-chlorophenyl)propyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCC(c1ccc(Cl)cc1)N(Cc1ccc(OCCn2c(O)ccc2O)c(C)c1)CC1CCC(C(=O)O)CC1
InChIInChI=1S/C31H39ClN2O5/c1-3-27(24-9-11-26(32)12-10-24)33(19-22-4-7-25(8-5-22)31(37)38)20-23-6-13-28(21(2)18-23)39-17-16-34-29(35)14-15-30(34)36/h6,9-15,18,22,25,27,35-36H,3-5,7-8,16-17,19-20H2,1-2H3,(H,37,38)
InChIKeySNHRRZSDSYCSHP-UHFFFAOYSA-N
MW555.12 g/mol
LogP6.78
Rot. Bonds12

About 4-[[1-(4-chlorophenyl)propyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[1-(4-chlorophenyl)propyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 123869285) has the molecular formula C31H39ClN2O5 and a molecular weight of 555.12 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)propyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)propyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID123869285
Molecular FormulaC31H39ClN2O5
Molecular Weight555.12 g/mol
Exact Mass554.25
IUPAC Name4-[[1-(4-chlorophenyl)propyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCC(c1ccc(Cl)cc1)N(Cc1ccc(OCCn2c(O)ccc2O)c(C)c1)CC1CCC(C(=O)O)CC1
InChIInChI=1S/C31H39ClN2O5/c1-3-27(24-9-11-26(32)12-10-24)33(19-22-4-7-25(8-5-22)31(37)38)20-23-6-13-28(21(2)18-23)39-17-16-34-29(35)14-15-30(34)36/h6,9-15,18,22,25,27,35-36H,3-5,7-8,16-17,19-20H2,1-2H3,(H,37,38)
InChIKeySNHRRZSDSYCSHP-UHFFFAOYSA-N
XLogP6.78
TPSA95.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.12
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)propyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(4-chlorophenyl)propyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 123869285) is 4-[[1-(4-chlorophenyl)propyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)propyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(4-chlorophenyl)propyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is CCC(c1ccc(Cl)cc1)N(Cc1ccc(OCCn2c(O)ccc2O)c(C)c1)CC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[1-(4-chlorophenyl)propyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is SNHRRZSDSYCSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN2O5/c1-3-27(24-9-11-26(32)12-10-24)33(19-22-4-7-25(8-5-22)31(37)38)20-23-6-13-28(21(2)18-23)39-17-16-34-29(35)14-15-30(34)36/h6,9-15,18,22,25,27,35-36H,3-5,7-8,16-17,19-20H2,1-2H3,(H,37,38).
What are the key properties of 4-[[1-(4-chlorophenyl)propyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[1-(4-chlorophenyl)propyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 555.12 g/mol, XLogP of 6.78, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)propyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123869285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).