[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3,4-dimethoxyanilino)-3-oxopropanoate

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3,4-dimethoxyanilino)-3-oxopropanoate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3,4-dimethoxyanilino)-3-oxopropanoate (PubChem CID 123930374) has the molecular formula C29H28Cl2F2N2O7 and a molecular weight of 625.45 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3,4-dimethoxyanilino)-3-oxopropanoate.

Molecular Properties

Compound Name	[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3,4-dimethoxyanilino)-3-oxopropanoate
PubChem CID	123930374
Molecular Formula	C29H28Cl2F2N2O7
Molecular Weight	625.45 g/mol
Exact Mass	624.12
IUPAC Name	[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3,4-dimethoxyanilino)-3-oxopropanoate
SMILES	COc1ccc(NC(=O)CC(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OC
InChI	InChI=1S/C29H28Cl2F2N2O7/c1-38-22-8-6-18(10-25(22)39-2)35-27(36)12-28(37)41-24(11-19-20(30)13-34-14-21(19)31)17-5-7-23(42-29(32)33)26(9-17)40-15-16-3-4-16/h5-10,13-14,16,24,29H,3-4,11-12,15H2,1-2H3,(H,35,36)/t24-/m0/s1
InChIKey	LARPOQLUASRQSO-DEOSSOPVSA-N
XLogP	6.65
TPSA	105.21 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	14
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.45
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3,4-dimethoxyanilino)-3-oxopropanoate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3,4-dimethoxyanilino)-3-oxopropanoate (CID 123930374) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3,4-dimethoxyanilino)-3-oxopropanoate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3,4-dimethoxyanilino)-3-oxopropanoate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3,4-dimethoxyanilino)-3-oxopropanoate is COc1ccc(NC(=O)CC(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OC.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3,4-dimethoxyanilino)-3-oxopropanoate?

The InChIKey is LARPOQLUASRQSO-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H28Cl2F2N2O7/c1-38-22-8-6-18(10-25(22)39-2)35-27(36)12-28(37)41-24(11-19-20(30)13-34-14-21(19)31)17-5-7-23(42-29(32)33)26(9-17)40-15-16-3-4-16/h5-10,13-14,16,24,29H,3-4,11-12,15H2,1-2H3,(H,35,36)/t24-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3,4-dimethoxyanilino)-3-oxopropanoate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3,4-dimethoxyanilino)-3-oxopropanoate has a molecular weight of 625.45 g/mol, XLogP of 6.65, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3,4-dimethoxyanilino)-3-oxopropanoate is sourced from PubChem (CID 123930374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).