(3-methoxycarbonylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate

C22H19NO6 — CID 9319547

IUPAC(3-methoxycarbonylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCOC(=O)c1cccc(COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c1
InChIInChI=1S/C22H19NO6/c1-14-8-9-17(12-18(14)23-20(24)19-7-4-10-28-19)22(26)29-13-15-5-3-6-16(11-15)21(25)27-2/h3-12H,13H2,1-2H3,(H,23,24)
InChIKeyBQPWDSUMAJJKTP-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.98
Rot. Bonds6

About (3-methoxycarbonylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate

(3-methoxycarbonylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate (PubChem CID 9319547) has the molecular formula C22H19NO6 and a molecular weight of 393.40 g/mol. Its IUPAC name is (3-methoxycarbonylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate.

Molecular Properties

Compound Name(3-methoxycarbonylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
PubChem CID9319547
Molecular FormulaC22H19NO6
Molecular Weight393.40 g/mol
Exact Mass393.12
IUPAC Name(3-methoxycarbonylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCOC(=O)c1cccc(COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c1
InChIInChI=1S/C22H19NO6/c1-14-8-9-17(12-18(14)23-20(24)19-7-4-10-28-19)22(26)29-13-15-5-3-6-16(11-15)21(25)27-2/h3-12H,13H2,1-2H3,(H,23,24)
InChIKeyBQPWDSUMAJJKTP-UHFFFAOYSA-N
XLogP3.98
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-tert-butylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7846624
(2-amino-2-oxoethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605474
[2-(4-methylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 23937853
[2-(4-ethylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7448546
2-(4-methoxyphenoxy)ethyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4803837
(2-chloro-4-fluorophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 16534278
(2-nitrophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 9318976
[2-(4-bromophenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4801787
[2-(4-chlorophenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4802237
[2-(diethylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2559432
(2-oxo-2-propan-2-yloxyethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 24557608
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4858769

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate?
The IUPAC name of (3-methoxycarbonylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate (CID 9319547) is (3-methoxycarbonylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate.
What is the SMILES notation for (3-methoxycarbonylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate?
The canonical SMILES for (3-methoxycarbonylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate is COC(=O)c1cccc(COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c1.
What is the InChIKey of (3-methoxycarbonylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate?
The InChIKey is BQPWDSUMAJJKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6/c1-14-8-9-17(12-18(14)23-20(24)19-7-4-10-28-19)22(26)29-13-15-5-3-6-16(11-15)21(25)27-2/h3-12H,13H2,1-2H3,(H,23,24).
What are the key properties of (3-methoxycarbonylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate?
(3-methoxycarbonylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate has a molecular weight of 393.40 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate is sourced from PubChem (CID 9319547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).