[2-[(E)-3-[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate

C37H30N2O8 — CID 126020848

IUPAC[2-[(E)-3-[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2/C=C/C(=O)Oc2ccccc2/C=N/NC(=O)c2cccc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C37H30N2O8/c1-43-32-21-27(22-33(44-2)35(32)45-3)37(42)47-30-17-8-5-12-25(30)19-20-34(40)46-31-18-9-6-13-26(31)23-38-39-36(41)29-16-10-14-24-11-4-7-15-28(24)29/h4-23H,1-3H3,(H,39,41)/b20-19+,38-23+
InChIKeyHXWOFIOFZJGKSR-IFZOIONZSA-N
MW630.65 g/mol
LogP6.47
Rot. Bonds11

About [2-[(E)-3-[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate

[2-[(E)-3-[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126020848) has the molecular formula C37H30N2O8 and a molecular weight of 630.65 g/mol. Its IUPAC name is [2-[(E)-3-[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-3-[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID126020848
Molecular FormulaC37H30N2O8
Molecular Weight630.65 g/mol
Exact Mass630.20
IUPAC Name[2-[(E)-3-[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2/C=C/C(=O)Oc2ccccc2/C=N/NC(=O)c2cccc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C37H30N2O8/c1-43-32-21-27(22-33(44-2)35(32)45-3)37(42)47-30-17-8-5-12-25(30)19-20-34(40)46-31-18-9-6-13-26(31)23-38-39-36(41)29-16-10-14-24-11-4-7-15-28(24)29/h4-23H,1-3H3,(H,39,41)/b20-19+,38-23+
InChIKeyHXWOFIOFZJGKSR-IFZOIONZSA-N
XLogP6.47
TPSA121.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.65
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-3-[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126012949
[2-[(E)-3-[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126012969
[2-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126003783
[2-[(E)-3-oxo-3-[2-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126027133
[2-[3-[2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate
CID 3864281
[2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3104580
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126230149
[2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126232569
[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126233949
[2-[(E)-3-oxo-3-[2-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] 4-methoxybenzoate
CID 126018308
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate
CID 5089760
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]naphthalene-1-carboxamide
CID 5430737

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-[(E)-3-[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate (CID 126020848) is [2-[(E)-3-[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[(E)-3-[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[(E)-3-[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccccc2/C=C/C(=O)Oc2ccccc2/C=N/NC(=O)c2cccc3ccccc23)cc(OC)c1OC.
What is the InChIKey of [2-[(E)-3-[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is HXWOFIOFZJGKSR-IFZOIONZSA-N. The full InChI is InChI=1S/C37H30N2O8/c1-43-32-21-27(22-33(44-2)35(32)45-3)37(42)47-30-17-8-5-12-25(30)19-20-34(40)46-31-18-9-6-13-26(31)23-38-39-36(41)29-16-10-14-24-11-4-7-15-28(24)29/h4-23H,1-3H3,(H,39,41)/b20-19+,38-23+.
What are the key properties of [2-[(E)-3-[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate?
[2-[(E)-3-[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 630.65 g/mol, XLogP of 6.47, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126020848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).