[4-[[[2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate

C35H33N5O7 — CID 4531779

IUPAC[4-[[[2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
SMILESCCN(CC)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1
InChIInChI=1S/C35H33N5O7/c1-4-39(5-2)28-16-11-24(12-17-28)21-30(37-33(41)26-9-7-6-8-10-26)34(42)38-36-23-25-13-20-31(32(22-25)46-3)47-35(43)27-14-18-29(19-15-27)40(44)45/h6-23H,4-5H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyDUHDXUQVCCUDTD-UHFFFAOYSA-N
MW635.68 g/mol
LogP5.59
Rot. Bonds13

About [4-[[[2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate

[4-[[[2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate (PubChem CID 4531779) has the molecular formula C35H33N5O7 and a molecular weight of 635.68 g/mol. Its IUPAC name is [4-[[[2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[[[2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
PubChem CID4531779
Molecular FormulaC35H33N5O7
Molecular Weight635.68 g/mol
Exact Mass635.24
IUPAC Name[4-[[[2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
SMILESCCN(CC)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1
InChIInChI=1S/C35H33N5O7/c1-4-39(5-2)28-16-11-24(12-17-28)21-30(37-33(41)26-9-7-6-8-10-26)34(42)38-36-23-25-13-20-31(32(22-25)46-3)47-35(43)27-14-18-29(19-15-27)40(44)45/h6-23H,4-5H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyDUHDXUQVCCUDTD-UHFFFAOYSA-N
XLogP5.59
TPSA152.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.68
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[(Z)-[[(Z)-2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 7074013
[4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 6322333
[2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3647366
N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 171978576
[4-[[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 129439917
[4-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 3732500
N-[3-[2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5205569
N-[(E)-3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137231629
N-[3-[2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3809543
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126230578
[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 5146529
[4-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 6295805

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
The IUPAC name of [4-[[[2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate (CID 4531779) is [4-[[[2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[[[2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[[[2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate is CCN(CC)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1.
What is the InChIKey of [4-[[[2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
The InChIKey is DUHDXUQVCCUDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O7/c1-4-39(5-2)28-16-11-24(12-17-28)21-30(37-33(41)26-9-7-6-8-10-26)34(42)38-36-23-25-13-20-31(32(22-25)46-3)47-35(43)27-14-18-29(19-15-27)40(44)45/h6-23H,4-5H2,1-3H3,(H,37,41)(H,38,42).
What are the key properties of [4-[[[2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
[4-[[[2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate has a molecular weight of 635.68 g/mol, XLogP of 5.59, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 4531779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).