2-chloro-N-[(Z)-1-[4-(diethylamino)phenyl]-3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C27H26ClFN4O2 — CID 129439250

IUPAC2-chloro-N-[(Z)-1-[4-(diethylamino)phenyl]-3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCN(CC)c1ccc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NN=Cc2ccc(F)cc2)cc1
InChIInChI=1S/C27H26ClFN4O2/c1-3-33(4-2)22-15-11-19(12-16-22)17-25(31-26(34)23-7-5-6-8-24(23)28)27(35)32-30-18-20-9-13-21(29)14-10-20/h5-18H,3-4H2,1-2H3,(H,31,34)(H,32,35)/b25-17-,30-18?
InChIKeyLDXCSDQAICZLRU-MMSUECENSA-N
MW492.98 g/mol
LogP5.25
Rot. Bonds9

About 2-chloro-N-[(Z)-1-[4-(diethylamino)phenyl]-3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

2-chloro-N-[(Z)-1-[4-(diethylamino)phenyl]-3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 129439250) has the molecular formula C27H26ClFN4O2 and a molecular weight of 492.98 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-1-[4-(diethylamino)phenyl]-3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(Z)-1-[4-(diethylamino)phenyl]-3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID129439250
Molecular FormulaC27H26ClFN4O2
Molecular Weight492.98 g/mol
Exact Mass492.17
IUPAC Name2-chloro-N-[(Z)-1-[4-(diethylamino)phenyl]-3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCN(CC)c1ccc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NN=Cc2ccc(F)cc2)cc1
InChIInChI=1S/C27H26ClFN4O2/c1-3-33(4-2)22-15-11-19(12-16-22)17-25(31-26(34)23-7-5-6-8-24(23)28)27(35)32-30-18-20-9-13-21(29)14-10-20/h5-18H,3-4H2,1-2H3,(H,31,34)(H,32,35)/b25-17-,30-18?
InChIKeyLDXCSDQAICZLRU-MMSUECENSA-N
XLogP5.25
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.98
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 6073997
2-[2-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5003269
2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3098276
2-chloro-N-[1-[4-(diethylamino)phenyl]-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 2882184
2-[[[(Z)-2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-6-nitrophenolate
CID 7000284
2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(5-hydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 4541540
[4-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 3732500
2-chloro-N-[3-[2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5190656
2-chloro-N-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3943477
2-chloro-N-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 137195360
N-[3-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135821395
2-chloro-N-[(Z)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 6528938

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(Z)-1-[4-(diethylamino)phenyl]-3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(Z)-1-[4-(diethylamino)phenyl]-3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 129439250) is 2-chloro-N-[(Z)-1-[4-(diethylamino)phenyl]-3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(Z)-1-[4-(diethylamino)phenyl]-3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(Z)-1-[4-(diethylamino)phenyl]-3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is CCN(CC)c1ccc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NN=Cc2ccc(F)cc2)cc1.
What is the InChIKey of 2-chloro-N-[(Z)-1-[4-(diethylamino)phenyl]-3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is LDXCSDQAICZLRU-MMSUECENSA-N. The full InChI is InChI=1S/C27H26ClFN4O2/c1-3-33(4-2)22-15-11-19(12-16-22)17-25(31-26(34)23-7-5-6-8-24(23)28)27(35)32-30-18-20-9-13-21(29)14-10-20/h5-18H,3-4H2,1-2H3,(H,31,34)(H,32,35)/b25-17-,30-18?.
What are the key properties of 2-chloro-N-[(Z)-1-[4-(diethylamino)phenyl]-3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
2-chloro-N-[(Z)-1-[4-(diethylamino)phenyl]-3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 492.98 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(Z)-1-[4-(diethylamino)phenyl]-3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 129439250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).