[3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate

C22H18Cl2N2O4 — CID 16578140

IUPAC[3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCc2cccc(COC(=O)c3ccc(Cl)c(N)c3)c2)ccc1Cl
InChIInChI=1S/C22H18Cl2N2O4/c23-17-6-4-15(9-19(17)25)21(27)29-11-13-2-1-3-14(8-13)12-30-22(28)16-5-7-18(24)20(26)10-16/h1-10H,11-12,25-26H2
InChIKeyVECDBWXFVVPUNL-UHFFFAOYSA-N
MW445.30 g/mol
LogP4.87
Rot. Bonds6

About [3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate

[3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate (PubChem CID 16578140) has the molecular formula C22H18Cl2N2O4 and a molecular weight of 445.30 g/mol. Its IUPAC name is [3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate
PubChem CID16578140
Molecular FormulaC22H18Cl2N2O4
Molecular Weight445.30 g/mol
Exact Mass444.06
IUPAC Name[3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCc2cccc(COC(=O)c3ccc(Cl)c(N)c3)c2)ccc1Cl
InChIInChI=1S/C22H18Cl2N2O4/c23-17-6-4-15(9-19(17)25)21(27)29-11-13-2-1-3-14(8-13)12-30-22(28)16-5-7-18(24)20(26)10-16/h1-10H,11-12,25-26H2
InChIKeyVECDBWXFVVPUNL-UHFFFAOYSA-N
XLogP4.87
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate
CID 60644644
(2-chloro-3-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 115984089
(2,4-dichlorophenyl)methyl 3-amino-4-chlorobenzoate
CID 16578139
(3-chlorophenyl)methyl 4-amino-3-methylbenzoate
CID 61320679
(5-chloro-2-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 103049371
3-amino-4-chloro-N-[[3-(methoxymethyl)phenyl]methyl]benzamide
CID 61003064
(1-ethylpyrazol-4-yl)methyl 3-amino-4-chlorobenzoate
CID 62127696
(3-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665478
(4-chloro-3-fluorophenyl)methyl 3-aminobenzoate
CID 102801945
2-(2-amino-4-phenylmethoxycarbonylphenyl)acetic acid
CID 140983421
(4-chlorophenyl)methyl 4-amino-3-chlorobenzoate
CID 64687569
benzyl 3-chloro-4-hydroxybenzoate
CID 54290465

Frequently Asked Questions

What is the IUPAC name of [3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate?
The IUPAC name of [3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate (CID 16578140) is [3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate.
What is the SMILES notation for [3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate?
The canonical SMILES for [3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCc2cccc(COC(=O)c3ccc(Cl)c(N)c3)c2)ccc1Cl.
What is the InChIKey of [3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate?
The InChIKey is VECDBWXFVVPUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4/c23-17-6-4-15(9-19(17)25)21(27)29-11-13-2-1-3-14(8-13)12-30-22(28)16-5-7-18(24)20(26)10-16/h1-10H,11-12,25-26H2.
What are the key properties of [3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate?
[3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate has a molecular weight of 445.30 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate is sourced from PubChem (CID 16578140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).