(3,4,5-trimethoxyphenyl) 3-amino-4-methoxybenzoate

C17H19NO6 — CID 25255228

IUPAC(3,4,5-trimethoxyphenyl) 3-amino-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cc(OC)c(OC)c(OC)c2)cc1N
InChIInChI=1S/C17H19NO6/c1-20-13-6-5-10(7-12(13)18)17(19)24-11-8-14(21-2)16(23-4)15(9-11)22-3/h5-9H,18H2,1-4H3
InChIKeyMBLXPTFFBUIYFQ-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.52
Rot. Bonds6

About (3,4,5-trimethoxyphenyl) 3-amino-4-methoxybenzoate

(3,4,5-trimethoxyphenyl) 3-amino-4-methoxybenzoate (PubChem CID 25255228) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl) 3-amino-4-methoxybenzoate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl) 3-amino-4-methoxybenzoate
PubChem CID25255228
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name(3,4,5-trimethoxyphenyl) 3-amino-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cc(OC)c(OC)c(OC)c2)cc1N
InChIInChI=1S/C17H19NO6/c1-20-13-6-5-10(7-12(13)18)17(19)24-11-8-14(21-2)16(23-4)15(9-11)22-3/h5-9H,18H2,1-4H3
InChIKeyMBLXPTFFBUIYFQ-UHFFFAOYSA-N
XLogP2.52
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-Benzenedicarboxylic acid, 5-(2-amino-4-(methoxycarbonyl)phenoxy)-, dimethyl ester
CID 653314
(E)-3-(3-amino-4-methoxyphenyl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one
CID 87978469
(3-Amino-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 9973110
3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one
CID 10022106
(E)-3-(3-amino-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10286758
3-(3,4,5-Trimethoxybenzoyl)aniline
CID 11748175
5-(3-Amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one
CID 25213529
3-(3-Amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione
CID 52937994
3-[(3-Amino-4-methoxyphenyl)methyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one
CID 122178622
Methyl 3-Amino-4-methoxybenzoate
CID 2734814
(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 10498603
(3-Amino-4-propan-2-yloxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11210139

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl) 3-amino-4-methoxybenzoate?
The IUPAC name of (3,4,5-trimethoxyphenyl) 3-amino-4-methoxybenzoate (CID 25255228) is (3,4,5-trimethoxyphenyl) 3-amino-4-methoxybenzoate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl) 3-amino-4-methoxybenzoate?
The canonical SMILES for (3,4,5-trimethoxyphenyl) 3-amino-4-methoxybenzoate is COc1ccc(C(=O)Oc2cc(OC)c(OC)c(OC)c2)cc1N.
What is the InChIKey of (3,4,5-trimethoxyphenyl) 3-amino-4-methoxybenzoate?
The InChIKey is MBLXPTFFBUIYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-20-13-6-5-10(7-12(13)18)17(19)24-11-8-14(21-2)16(23-4)15(9-11)22-3/h5-9H,18H2,1-4H3.
What are the key properties of (3,4,5-trimethoxyphenyl) 3-amino-4-methoxybenzoate?
(3,4,5-trimethoxyphenyl) 3-amino-4-methoxybenzoate has a molecular weight of 333.34 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl) 3-amino-4-methoxybenzoate is sourced from PubChem (CID 25255228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).