methyl 2-[2-[4-(4-chlorophenyl)but-3-en-2-yliminomethyl]phenyl]-3-methoxyprop-2-enoate

C22H22ClNO3 — CID 141295485

IUPACmethyl 2-[2-[4-(4-chlorophenyl)but-3-en-2-yliminomethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1/C=N/C(C)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C22H22ClNO3/c1-16(8-9-17-10-12-19(23)13-11-17)24-14-18-6-4-5-7-20(18)21(15-26-2)22(25)27-3/h4-16H,1-3H3/b9-8?,21-15?,24-14+
InChIKeyIQBHZQAXPSXWBL-UEYDZJLXSA-N
MW383.88 g/mol
LogP5.02
Rot. Bonds7

About methyl 2-[2-[4-(4-chlorophenyl)but-3-en-2-yliminomethyl]phenyl]-3-methoxyprop-2-enoate

methyl 2-[2-[4-(4-chlorophenyl)but-3-en-2-yliminomethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 141295485) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is methyl 2-[2-[4-(4-chlorophenyl)but-3-en-2-yliminomethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(4-chlorophenyl)but-3-en-2-yliminomethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID141295485
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Namemethyl 2-[2-[4-(4-chlorophenyl)but-3-en-2-yliminomethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1/C=N/C(C)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C22H22ClNO3/c1-16(8-9-17-10-12-19(23)13-11-17)24-14-18-6-4-5-7-20(18)21(15-26-2)22(25)27-3/h4-16H,1-3H3/b9-8?,21-15?,24-14+
InChIKeyIQBHZQAXPSXWBL-UEYDZJLXSA-N
XLogP5.02
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[2-[(3E)-4-(4-chlorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoic acid
CID 173240825
methyl 3-methoxy-2-[2-[2-(2-methylphenyl)ethenyl]phenyl]prop-2-enoate
CID 70350136
methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate
CID 70290887
methyl 2-[2-[C-[(4-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]phenyl]-3-methoxyprop-2-enoate
CID 150818178
2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 12680860
methyl (E)-3-methoxy-2-[2-[(E)-(2-phenylmethoxyacetyl)oxyiminomethyl]phenyl]prop-2-enoate
CID 18391204
methyl (E)-2-[2-(bromomethyl)-3-chlorophenyl]-3-methoxyprop-2-enoate
CID 171471963
ethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate
CID 139693295
(E)-3-methoxy-2-[2-[(3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]prop-2-enoic acid
CID 173241139
methyl 3-methoxy-2-naphthalen-1-ylprop-2-enoate
CID 57075393
methyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 11736256
(E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one;methyl (E)-2-[2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyphenyl]-3-methoxyprop-2-enoate
CID 11621926

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(4-chlorophenyl)but-3-en-2-yliminomethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[4-(4-chlorophenyl)but-3-en-2-yliminomethyl]phenyl]-3-methoxyprop-2-enoate (CID 141295485) is methyl 2-[2-[4-(4-chlorophenyl)but-3-en-2-yliminomethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[4-(4-chlorophenyl)but-3-en-2-yliminomethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[4-(4-chlorophenyl)but-3-en-2-yliminomethyl]phenyl]-3-methoxyprop-2-enoate is COC=C(C(=O)OC)c1ccccc1/C=N/C(C)C=Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[2-[4-(4-chlorophenyl)but-3-en-2-yliminomethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is IQBHZQAXPSXWBL-UEYDZJLXSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-16(8-9-17-10-12-19(23)13-11-17)24-14-18-6-4-5-7-20(18)21(15-26-2)22(25)27-3/h4-16H,1-3H3/b9-8?,21-15?,24-14+.
What are the key properties of methyl 2-[2-[4-(4-chlorophenyl)but-3-en-2-yliminomethyl]phenyl]-3-methoxyprop-2-enoate?
methyl 2-[2-[4-(4-chlorophenyl)but-3-en-2-yliminomethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 383.88 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(4-chlorophenyl)but-3-en-2-yliminomethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 141295485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).