3-[2-(2,4-dichlorophenyl)ethoxy]-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]benzoic acid

C27H27Cl2N3O4 — CID 22052310

IUPAC3-[2-(2,4-dichlorophenyl)ethoxy]-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]benzoic acid
SMILESO=C(O)c1cc(OCCc2ccc(Cl)cc2Cl)cc(C(=O)NCC2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C27H27Cl2N3O4/c28-22-2-1-19(25(29)16-22)7-12-36-24-14-20(13-21(15-24)27(34)35)26(33)31-17-18-5-10-32(11-6-18)23-3-8-30-9-4-23/h1-4,8-9,13-16,18H,5-7,10-12,17H2,(H,31,33)(H,34,35)
InChIKeyMVWQHVWZWHRMKA-UHFFFAOYSA-N
MW528.44 g/mol
LogP5.35
Rot. Bonds9

About 3-[2-(2,4-dichlorophenyl)ethoxy]-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]benzoic acid

3-[2-(2,4-dichlorophenyl)ethoxy]-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]benzoic acid (PubChem CID 22052310) has the molecular formula C27H27Cl2N3O4 and a molecular weight of 528.44 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethoxy]-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethoxy]-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]benzoic acid
PubChem CID22052310
Molecular FormulaC27H27Cl2N3O4
Molecular Weight528.44 g/mol
Exact Mass527.14
IUPAC Name3-[2-(2,4-dichlorophenyl)ethoxy]-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]benzoic acid
SMILESO=C(O)c1cc(OCCc2ccc(Cl)cc2Cl)cc(C(=O)NCC2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C27H27Cl2N3O4/c28-22-2-1-19(25(29)16-22)7-12-36-24-14-20(13-21(15-24)27(34)35)26(33)31-17-18-5-10-32(11-6-18)23-3-8-30-9-4-23/h1-4,8-9,13-16,18H,5-7,10-12,17H2,(H,31,33)(H,34,35)
InChIKeyMVWQHVWZWHRMKA-UHFFFAOYSA-N
XLogP5.35
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]benzoic acid?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]benzoic acid (CID 22052310) is 3-[2-(2,4-dichlorophenyl)ethoxy]-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethoxy]-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]benzoic acid?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]benzoic acid is O=C(O)c1cc(OCCc2ccc(Cl)cc2Cl)cc(C(=O)NCC2CCN(c3ccncc3)CC2)c1.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethoxy]-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]benzoic acid?
The InChIKey is MVWQHVWZWHRMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O4/c28-22-2-1-19(25(29)16-22)7-12-36-24-14-20(13-21(15-24)27(34)35)26(33)31-17-18-5-10-32(11-6-18)23-3-8-30-9-4-23/h1-4,8-9,13-16,18H,5-7,10-12,17H2,(H,31,33)(H,34,35).
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethoxy]-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]benzoic acid?
3-[2-(2,4-dichlorophenyl)ethoxy]-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]benzoic acid has a molecular weight of 528.44 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)ethoxy]-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]benzoic acid is sourced from PubChem (CID 22052310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).