(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate

C27H20Cl2N2O6 — CID 167915613

IUPAC(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate
SMILESO=C(Nc1cccc(C(=O)OCc2cc(=O)c(OCc3ccccc3)co2)c1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H20Cl2N2O6/c28-22-10-9-20(12-23(22)29)31-27(34)30-19-8-4-7-18(11-19)26(33)37-15-21-13-24(32)25(16-35-21)36-14-17-5-2-1-3-6-17/h1-13,16H,14-15H2,(H2,30,31,34)
InChIKeyZCGHUCQZOJTYGL-UHFFFAOYSA-N
MW539.37 g/mol
LogP6.53
Rot. Bonds8

About (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate

(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate (PubChem CID 167915613) has the molecular formula C27H20Cl2N2O6 and a molecular weight of 539.37 g/mol. Its IUPAC name is (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate.

Molecular Properties

Compound Name(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate
PubChem CID167915613
Molecular FormulaC27H20Cl2N2O6
Molecular Weight539.37 g/mol
Exact Mass538.07
IUPAC Name(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate
SMILESO=C(Nc1cccc(C(=O)OCc2cc(=O)c(OCc3ccccc3)co2)c1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H20Cl2N2O6/c28-22-10-9-20(12-23(22)29)31-27(34)30-19-8-4-7-18(11-19)26(33)37-15-21-13-24(32)25(16-35-21)36-14-17-5-2-1-3-6-17/h1-13,16H,14-15H2,(H2,30,31,34)
InChIKeyZCGHUCQZOJTYGL-UHFFFAOYSA-N
XLogP6.53
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.37
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-bromobenzoate
CID 84558880
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate
CID 84559516
N-(3,4-dichlorophenyl)-3-phenylmethoxybenzamide
CID 17148514
1-[3-(aminomethyl)phenyl]-3-(3,4-dichlorophenyl)urea
CID 63254565
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 84559638
1-N,3-N-bis(3,4-dichlorophenyl)-5-phenylmethoxybenzene-1,3-dicarboxamide
CID 10303103
2-[(3-hydroxyphenoxy)methyl]-5-phenylmethoxypyran-4-one
CID 88544637
[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate
CID 155968661
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-thiophen-2-ylacetate
CID 84558689
(2-phenyl-1,3-thiazol-5-yl)methyl 3-acetamidobenzoate
CID 78760953
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(3-methoxyphenoxy)acetate
CID 84559736
(3,4-dichlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 1306190

Frequently Asked Questions

What is the IUPAC name of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate?
The IUPAC name of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate (CID 167915613) is (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate.
What is the SMILES notation for (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate?
The canonical SMILES for (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate is O=C(Nc1cccc(C(=O)OCc2cc(=O)c(OCc3ccccc3)co2)c1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate?
The InChIKey is ZCGHUCQZOJTYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N2O6/c28-22-10-9-20(12-23(22)29)31-27(34)30-19-8-4-7-18(11-19)26(33)37-15-21-13-24(32)25(16-35-21)36-14-17-5-2-1-3-6-17/h1-13,16H,14-15H2,(H2,30,31,34).
What are the key properties of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate?
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate has a molecular weight of 539.37 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate is sourced from PubChem (CID 167915613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).