[(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 3,4,5-trimethoxybenzoate

C20H21NO6 — CID 2876981

IUPAC[(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 3,4,5-trimethoxybenzoate
SMILESCOc1ccc2c(c1)CCC2=NOC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H21NO6/c1-23-14-6-7-15-12(9-14)5-8-16(15)21-27-20(22)13-10-17(24-2)19(26-4)18(11-13)25-3/h6-7,9-11H,5,8H2,1-4H3
InChIKeyPNNANHJATNSSLZ-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.23
Rot. Bonds6

About [(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 3,4,5-trimethoxybenzoate

[(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 3,4,5-trimethoxybenzoate (PubChem CID 2876981) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is [(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 3,4,5-trimethoxybenzoate
PubChem CID2876981
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name[(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 3,4,5-trimethoxybenzoate
SMILESCOc1ccc2c(c1)CCC2=NOC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H21NO6/c1-23-14-6-7-15-12(9-14)5-8-16(15)21-27-20(22)13-10-17(24-2)19(26-4)18(11-13)25-3/h6-7,9-11H,5,8H2,1-4H3
InChIKeyPNNANHJATNSSLZ-UHFFFAOYSA-N
XLogP3.23
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 5347342
(6-methoxy-3,4-dihydronaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 10043693
[(E)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate
CID 6017615
[(Z)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate
CID 6522386
[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,5-dimethoxybenzoate
CID 5441594
(2E)-2-hydroxyimino-6-methoxy-3,4-dihydronaphthalen-1-one
CID 6412519
[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate
CID 754830
(2-carbamoyl-5-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 18084445
[(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 5120394
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
(2E)-2-(5-methoxy-2,3-dihydroinden-1-ylidene)acetamide
CID 10888983
[(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate
CID 91972727

Frequently Asked Questions

What is the IUPAC name of [(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 3,4,5-trimethoxybenzoate (CID 2876981) is [(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 3,4,5-trimethoxybenzoate is COc1ccc2c(c1)CCC2=NOC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 3,4,5-trimethoxybenzoate?
The InChIKey is PNNANHJATNSSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-23-14-6-7-15-12(9-14)5-8-16(15)21-27-20(22)13-10-17(24-2)19(26-4)18(11-13)25-3/h6-7,9-11H,5,8H2,1-4H3.
What are the key properties of [(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 3,4,5-trimethoxybenzoate?
[(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 3,4,5-trimethoxybenzoate has a molecular weight of 371.39 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 2876981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).