2-[2-[3-chloro-5-[[1-cyclopropyl-2-(4-phenylbutoxy)ethyl]carbamoyl]phenyl]-6-(3-chlorophenyl)phenoxy]acetic acid

C36H35Cl2NO5 — CID 18425949

IUPAC2-[2-[3-chloro-5-[[1-cyclopropyl-2-(4-phenylbutoxy)ethyl]carbamoyl]phenyl]-6-(3-chlorophenyl)phenoxy]acetic acid
SMILESO=C(O)COc1c(-c2cccc(Cl)c2)cccc1-c1cc(Cl)cc(C(=O)NC(COCCCCc2ccccc2)C2CC2)c1
InChIInChI=1S/C36H35Cl2NO5/c37-29-12-6-11-26(19-29)31-13-7-14-32(35(31)44-23-34(40)41)27-18-28(21-30(38)20-27)36(42)39-33(25-15-16-25)22-43-17-5-4-10-24-8-2-1-3-9-24/h1-3,6-9,11-14,18-21,25,33H,4-5,10,15-17,22-23H2,(H,39,42)(H,40,41)
InChIKeyJJZJCLKECMDZTC-UHFFFAOYSA-N
MW632.58 g/mol
LogP8.34
Rot. Bonds15

About 2-[2-[3-chloro-5-[[1-cyclopropyl-2-(4-phenylbutoxy)ethyl]carbamoyl]phenyl]-6-(3-chlorophenyl)phenoxy]acetic acid

2-[2-[3-chloro-5-[[1-cyclopropyl-2-(4-phenylbutoxy)ethyl]carbamoyl]phenyl]-6-(3-chlorophenyl)phenoxy]acetic acid (PubChem CID 18425949) has the molecular formula C36H35Cl2NO5 and a molecular weight of 632.58 g/mol. Its IUPAC name is 2-[2-[3-chloro-5-[[1-cyclopropyl-2-(4-phenylbutoxy)ethyl]carbamoyl]phenyl]-6-(3-chlorophenyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-chloro-5-[[1-cyclopropyl-2-(4-phenylbutoxy)ethyl]carbamoyl]phenyl]-6-(3-chlorophenyl)phenoxy]acetic acid
PubChem CID18425949
Molecular FormulaC36H35Cl2NO5
Molecular Weight632.58 g/mol
Exact Mass631.19
IUPAC Name2-[2-[3-chloro-5-[[1-cyclopropyl-2-(4-phenylbutoxy)ethyl]carbamoyl]phenyl]-6-(3-chlorophenyl)phenoxy]acetic acid
SMILESO=C(O)COc1c(-c2cccc(Cl)c2)cccc1-c1cc(Cl)cc(C(=O)NC(COCCCCc2ccccc2)C2CC2)c1
InChIInChI=1S/C36H35Cl2NO5/c37-29-12-6-11-26(19-29)31-13-7-14-32(35(31)44-23-34(40)41)27-18-28(21-30(38)20-27)36(42)39-33(25-15-16-25)22-43-17-5-4-10-24-8-2-1-3-9-24/h1-3,6-9,11-14,18-21,25,33H,4-5,10,15-17,22-23H2,(H,39,42)(H,40,41)
InChIKeyJJZJCLKECMDZTC-UHFFFAOYSA-N
XLogP8.34
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.58
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[2-[3-chloro-5-[[1-cyclopropyl-2-(4-phenylbutoxy)ethyl]carbamoyl]phenyl]-6-(3-chlorophenyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-[3-chloro-5-[[1-cyclopropyl-2-(4-phenylbutoxy)ethyl]carbamoyl]phenyl]-6-(3-chlorophenyl)phenoxy]acetic acid (CID 18425949) is 2-[2-[3-chloro-5-[[1-cyclopropyl-2-(4-phenylbutoxy)ethyl]carbamoyl]phenyl]-6-(3-chlorophenyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-chloro-5-[[1-cyclopropyl-2-(4-phenylbutoxy)ethyl]carbamoyl]phenyl]-6-(3-chlorophenyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[3-chloro-5-[[1-cyclopropyl-2-(4-phenylbutoxy)ethyl]carbamoyl]phenyl]-6-(3-chlorophenyl)phenoxy]acetic acid is O=C(O)COc1c(-c2cccc(Cl)c2)cccc1-c1cc(Cl)cc(C(=O)NC(COCCCCc2ccccc2)C2CC2)c1.
What is the InChIKey of 2-[2-[3-chloro-5-[[1-cyclopropyl-2-(4-phenylbutoxy)ethyl]carbamoyl]phenyl]-6-(3-chlorophenyl)phenoxy]acetic acid?
The InChIKey is JJZJCLKECMDZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35Cl2NO5/c37-29-12-6-11-26(19-29)31-13-7-14-32(35(31)44-23-34(40)41)27-18-28(21-30(38)20-27)36(42)39-33(25-15-16-25)22-43-17-5-4-10-24-8-2-1-3-9-24/h1-3,6-9,11-14,18-21,25,33H,4-5,10,15-17,22-23H2,(H,39,42)(H,40,41).
What are the key properties of 2-[2-[3-chloro-5-[[1-cyclopropyl-2-(4-phenylbutoxy)ethyl]carbamoyl]phenyl]-6-(3-chlorophenyl)phenoxy]acetic acid?
2-[2-[3-chloro-5-[[1-cyclopropyl-2-(4-phenylbutoxy)ethyl]carbamoyl]phenyl]-6-(3-chlorophenyl)phenoxy]acetic acid has a molecular weight of 632.58 g/mol, XLogP of 8.34, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-chloro-5-[[1-cyclopropyl-2-(4-phenylbutoxy)ethyl]carbamoyl]phenyl]-6-(3-chlorophenyl)phenoxy]acetic acid is sourced from PubChem (CID 18425949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).