2-[2-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid

C29H29ClN4O5 — CID 5003269

IUPAC2-[2-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCN(CC)c1ccc(C=C(NC(=O)c2ccccc2Cl)C(=O)NN=Cc2ccccc2OCC(=O)O)cc1
InChIInChI=1S/C29H29ClN4O5/c1-3-34(4-2)22-15-13-20(14-16-22)17-25(32-28(37)23-10-6-7-11-24(23)30)29(38)33-31-18-21-9-5-8-12-26(21)39-19-27(35)36/h5-18H,3-4,19H2,1-2H3,(H,32,37)(H,33,38)(H,35,36)
InChIKeyMMAFXBAPGMUFBG-UHFFFAOYSA-N
MW549.03 g/mol
LogP4.57
Rot. Bonds12

About 2-[2-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 5003269) has the molecular formula C29H29ClN4O5 and a molecular weight of 549.03 g/mol. Its IUPAC name is 2-[2-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID5003269
Molecular FormulaC29H29ClN4O5
Molecular Weight549.03 g/mol
Exact Mass548.18
IUPAC Name2-[2-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCN(CC)c1ccc(C=C(NC(=O)c2ccccc2Cl)C(=O)NN=Cc2ccccc2OCC(=O)O)cc1
InChIInChI=1S/C29H29ClN4O5/c1-3-34(4-2)22-15-13-20(14-16-22)17-25(32-28(37)23-10-6-7-11-24(23)30)29(38)33-31-18-21-9-5-8-12-26(21)39-19-27(35)36/h5-18H,3-4,19H2,1-2H3,(H,32,37)(H,33,38)(H,35,36)
InChIKeyMMAFXBAPGMUFBG-UHFFFAOYSA-N
XLogP4.57
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.03
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-chloro-N-[(Z)-1-[4-(diethylamino)phenyl]-3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129439250
2-[[[(Z)-2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-6-nitrophenolate
CID 7000284
2-[2-[[[4-(diethylamino)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 2331809
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-[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-[1-[4-(diethylamino)phenyl]-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 2882184
2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5347088
N-[(E)-3-[(2E)-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 171985581
N-[3-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135821395

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 5003269) is 2-[2-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid is CCN(CC)c1ccc(C=C(NC(=O)c2ccccc2Cl)C(=O)NN=Cc2ccccc2OCC(=O)O)cc1.
What is the InChIKey of 2-[2-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is MMAFXBAPGMUFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O5/c1-3-34(4-2)22-15-13-20(14-16-22)17-25(32-28(37)23-10-6-7-11-24(23)30)29(38)33-31-18-21-9-5-8-12-26(21)39-19-27(35)36/h5-18H,3-4,19H2,1-2H3,(H,32,37)(H,33,38)(H,35,36).
What are the key properties of 2-[2-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 549.03 g/mol, XLogP of 4.57, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 5003269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).