4-[1-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]ethylidene]cyclohexane-1-carboxylic acid

C30H33ClF2N2O5 — CID 123174366

IUPAC4-[1-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]ethylidene]cyclohexane-1-carboxylic acid
SMILESCC(=C1CCC(C(=O)O)CC1)N(Cc1ccc(OCCn2c(O)ccc2O)c(F)c1)C(C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C30H33ClF2N2O5/c1-18(21-4-6-22(7-5-21)30(38)39)35(19(2)23-8-9-24(31)25(32)16-23)17-20-3-10-27(26(33)15-20)40-14-13-34-28(36)11-12-29(34)37/h3,8-12,15-16,19,22,36-37H,4-7,13-14,17H2,1-2H3,(H,38,39)/b21-18-
InChIKeyAEQNJTYRUOMCTE-UZYVYHOESA-N
MW575.05 g/mol
LogP7.02
Rot. Bonds10

About 4-[1-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]ethylidene]cyclohexane-1-carboxylic acid

4-[1-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]ethylidene]cyclohexane-1-carboxylic acid (PubChem CID 123174366) has the molecular formula C30H33ClF2N2O5 and a molecular weight of 575.05 g/mol. Its IUPAC name is 4-[1-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]ethylidene]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]ethylidene]cyclohexane-1-carboxylic acid
PubChem CID123174366
Molecular FormulaC30H33ClF2N2O5
Molecular Weight575.05 g/mol
Exact Mass574.20
IUPAC Name4-[1-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]ethylidene]cyclohexane-1-carboxylic acid
SMILESCC(=C1CCC(C(=O)O)CC1)N(Cc1ccc(OCCn2c(O)ccc2O)c(F)c1)C(C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C30H33ClF2N2O5/c1-18(21-4-6-22(7-5-21)30(38)39)35(19(2)23-8-9-24(31)25(32)16-23)17-20-3-10-27(26(33)15-20)40-14-13-34-28(36)11-12-29(34)37/h3,8-12,15-16,19,22,36-37H,4-7,13-14,17H2,1-2H3,(H,38,39)/b21-18-
InChIKeyAEQNJTYRUOMCTE-UZYVYHOESA-N
XLogP7.02
TPSA95.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.05
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[1-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]ethylidene]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]ethylidene]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]ethylidene]cyclohexane-1-carboxylic acid (CID 123174366) is 4-[1-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]ethylidene]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]ethylidene]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]ethylidene]cyclohexane-1-carboxylic acid is CC(=C1CCC(C(=O)O)CC1)N(Cc1ccc(OCCn2c(O)ccc2O)c(F)c1)C(C)c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-[1-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]ethylidene]cyclohexane-1-carboxylic acid?
The InChIKey is AEQNJTYRUOMCTE-UZYVYHOESA-N. The full InChI is InChI=1S/C30H33ClF2N2O5/c1-18(21-4-6-22(7-5-21)30(38)39)35(19(2)23-8-9-24(31)25(32)16-23)17-20-3-10-27(26(33)15-20)40-14-13-34-28(36)11-12-29(34)37/h3,8-12,15-16,19,22,36-37H,4-7,13-14,17H2,1-2H3,(H,38,39)/b21-18-.
What are the key properties of 4-[1-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]ethylidene]cyclohexane-1-carboxylic acid?
4-[1-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]ethylidene]cyclohexane-1-carboxylic acid has a molecular weight of 575.05 g/mol, XLogP of 7.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(4-chloro-3-fluorophenyl)ethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]ethylidene]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123174366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).