N-[(E)-1-(2,4-dimethoxyphenyl)-3-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C27H27N3O6 — CID 137206887

IUPACN-[(E)-1-(2,4-dimethoxyphenyl)-3-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1cc(C=NNC(=O)/C(=C\c2ccc(OC)cc2OC)NC(=O)c2ccccc2)ccc1O
InChIInChI=1S/C27H27N3O6/c1-4-36-25-14-18(10-13-23(25)31)17-28-30-27(33)22(29-26(32)19-8-6-5-7-9-19)15-20-11-12-21(34-2)16-24(20)35-3/h5-17,31H,4H2,1-3H3,(H,29,32)(H,30,33)/b22-15+,28-17?
InChIKeyKKHBSVDREUSBSG-ZTXNUQNHSA-N
MW489.53 g/mol
LogP3.73
Rot. Bonds10

About N-[(E)-1-(2,4-dimethoxyphenyl)-3-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2,4-dimethoxyphenyl)-3-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 137206887) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dimethoxyphenyl)-3-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(2,4-dimethoxyphenyl)-3-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID137206887
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC NameN-[(E)-1-(2,4-dimethoxyphenyl)-3-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1cc(C=NNC(=O)/C(=C\c2ccc(OC)cc2OC)NC(=O)c2ccccc2)ccc1O
InChIInChI=1S/C27H27N3O6/c1-4-36-25-14-18(10-13-23(25)31)17-28-30-27(33)22(29-26(32)19-8-6-5-7-9-19)15-20-11-12-21(34-2)16-24(20)35-3/h5-17,31H,4H2,1-3H3,(H,29,32)(H,30,33)/b22-15+,28-17?
InChIKeyKKHBSVDREUSBSG-ZTXNUQNHSA-N
XLogP3.73
TPSA118.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135910003
N-[3-(2-benzylidenehydrazinyl)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3349526
N-[(E)-3-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6080574
N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 12004681
N-[(Z)-3-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 45037689
N-[3-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2856218
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[2-[[5-(dimethylamino)furan-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129440983
N-[3-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-naphthalen-2-yl-3-oxoprop-1-en-2-yl]benzamide
CID 146048392
N-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135852210
N-[3-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2857122
4-ethoxy-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135716598
4-ethoxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 137122802

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 137206887) is N-[(E)-1-(2,4-dimethoxyphenyl)-3-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is CCOc1cc(C=NNC(=O)/C(=C\c2ccc(OC)cc2OC)NC(=O)c2ccccc2)ccc1O.
What is the InChIKey of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is KKHBSVDREUSBSG-ZTXNUQNHSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-4-36-25-14-18(10-13-23(25)31)17-28-30-27(33)22(29-26(32)19-8-6-5-7-9-19)15-20-11-12-21(34-2)16-24(20)35-3/h5-17,31H,4H2,1-3H3,(H,29,32)(H,30,33)/b22-15+,28-17?.
What are the key properties of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 489.53 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 137206887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).