[4-[2-[4-(2-chloropyridine-3-carbonyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-chloropyridine-3-carboxylate

C29H24Cl2N2O4 — CID 2402982

IUPAC[4-[2-[4-(2-chloropyridine-3-carbonyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-chloropyridine-3-carboxylate
SMILESCc1cc(C(C)(C)c2ccc(OC(=O)c3cccnc3Cl)c(C)c2)ccc1OC(=O)c1cccnc1Cl
InChIInChI=1S/C29H24Cl2N2O4/c1-17-15-19(9-11-23(17)36-27(34)21-7-5-13-32-25(21)30)29(3,4)20-10-12-24(18(2)16-20)37-28(35)22-8-6-14-33-26(22)31/h5-16H,1-4H3
InChIKeySNCSSEDNFMAXAT-UHFFFAOYSA-N
MW535.43 g/mol
LogP7.16
Rot. Bonds6

About [4-[2-[4-(2-chloropyridine-3-carbonyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-chloropyridine-3-carboxylate

[4-[2-[4-(2-chloropyridine-3-carbonyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-chloropyridine-3-carboxylate (PubChem CID 2402982) has the molecular formula C29H24Cl2N2O4 and a molecular weight of 535.43 g/mol. Its IUPAC name is [4-[2-[4-(2-chloropyridine-3-carbonyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[2-[4-(2-chloropyridine-3-carbonyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-chloropyridine-3-carboxylate
PubChem CID2402982
Molecular FormulaC29H24Cl2N2O4
Molecular Weight535.43 g/mol
Exact Mass534.11
IUPAC Name[4-[2-[4-(2-chloropyridine-3-carbonyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-chloropyridine-3-carboxylate
SMILESCc1cc(C(C)(C)c2ccc(OC(=O)c3cccnc3Cl)c(C)c2)ccc1OC(=O)c1cccnc1Cl
InChIInChI=1S/C29H24Cl2N2O4/c1-17-15-19(9-11-23(17)36-27(34)21-7-5-13-32-25(21)30)29(3,4)20-10-12-24(18(2)16-20)37-28(35)22-8-6-14-33-26(22)31/h5-16H,1-4H3
InChIKeySNCSSEDNFMAXAT-UHFFFAOYSA-N
XLogP7.16
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.43
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[4-(2-fluorobenzoyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-fluorobenzoate
CID 3090735
(3-methoxycarbonylnaphthalen-2-yl) 2-chloropyridine-3-carboxylate
CID 52896231
2-(4-tert-butyl-2-methylphenoxy)pyridine-3-carboxylic acid
CID 43238290
2-chloro-N-(4-methoxy-3-methylphenyl)pyridine-3-carboxamide
CID 61072257
cyclohexane;methyl 2-chloropyridine-3-carboxylate
CID 175229380
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515362
[3-(2-chloropyridine-3-carbonyl)oxy-2-oxopropyl] 2-chloropyridine-3-carboxylate
CID 2435270
[2-methyl-4-(2-phenylpropan-2-yl)phenyl] prop-2-enoate
CID 20820433
2-chloropyridine-3-carbonyl chloride;ethane
CID 91362446
[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate
CID 159832620
(4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
CID 91737821
butyl 2-chloropyridine-3-carboxylate
CID 11310412

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(2-chloropyridine-3-carbonyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [4-[2-[4-(2-chloropyridine-3-carbonyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-chloropyridine-3-carboxylate (CID 2402982) is [4-[2-[4-(2-chloropyridine-3-carbonyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [4-[2-[4-(2-chloropyridine-3-carbonyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [4-[2-[4-(2-chloropyridine-3-carbonyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-chloropyridine-3-carboxylate is Cc1cc(C(C)(C)c2ccc(OC(=O)c3cccnc3Cl)c(C)c2)ccc1OC(=O)c1cccnc1Cl.
What is the InChIKey of [4-[2-[4-(2-chloropyridine-3-carbonyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-chloropyridine-3-carboxylate?
The InChIKey is SNCSSEDNFMAXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N2O4/c1-17-15-19(9-11-23(17)36-27(34)21-7-5-13-32-25(21)30)29(3,4)20-10-12-24(18(2)16-20)37-28(35)22-8-6-14-33-26(22)31/h5-16H,1-4H3.
What are the key properties of [4-[2-[4-(2-chloropyridine-3-carbonyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-chloropyridine-3-carboxylate?
[4-[2-[4-(2-chloropyridine-3-carbonyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-chloropyridine-3-carboxylate has a molecular weight of 535.43 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(2-chloropyridine-3-carbonyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2402982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).