2-[2-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenyl]-3-methoxybut-2-enoic acid

C19H18ClNO4 — CID 173246644

IUPAC2-[2-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenyl]-3-methoxybut-2-enoic acid
SMILESCON=C(c1ccc(Cl)cc1)c1ccccc1C(C(=O)O)=C(C)OC
InChIInChI=1S/C19H18ClNO4/c1-12(24-2)17(19(22)23)15-6-4-5-7-16(15)18(21-25-3)13-8-10-14(20)11-9-13/h4-11H,1-3H3,(H,22,23)
InChIKeyUENMGDZQSKUAOY-UHFFFAOYSA-N
MW359.81 g/mol
LogP4.20
Rot. Bonds6

About 2-[2-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenyl]-3-methoxybut-2-enoic acid

2-[2-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenyl]-3-methoxybut-2-enoic acid (PubChem CID 173246644) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is 2-[2-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenyl]-3-methoxybut-2-enoic acid.

Molecular Properties

Compound Name2-[2-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenyl]-3-methoxybut-2-enoic acid
PubChem CID173246644
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Name2-[2-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenyl]-3-methoxybut-2-enoic acid
SMILESCON=C(c1ccc(Cl)cc1)c1ccccc1C(C(=O)O)=C(C)OC
InChIInChI=1S/C19H18ClNO4/c1-12(24-2)17(19(22)23)15-6-4-5-7-16(15)18(21-25-3)13-8-10-14(20)11-9-13/h4-11H,1-3H3,(H,22,23)
InChIKeyUENMGDZQSKUAOY-UHFFFAOYSA-N
XLogP4.20
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 54.20
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-(N-methoxy-C-phenylcarbonimidoyl)benzene-1,2-dicarboxylate
CID 162031270
methyl (2E)-2-(4-chlorophenyl)-2-methoxyiminoacetate
CID 15416041
1-[2-(4-chlorobenzoyl)phenyl]ethanone
CID 2800946
[2-[C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]phenyl]methyl acetate
CID 139855111
(E)-2-[2-[[[C-(3,4-dichlorophenyl)-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxybut-2-enoic acid
CID 141180663
N-[4-chloro-2-(N-methoxy-C-phenylcarbonimidoyl)phenyl]-4-methylbenzenesulfonamide
CID 72554014
[(E)-1-(2-hydroxyphenyl)ethylideneamino] 4-chlorobenzoate
CID 135520583
acetaldehyde;(E)-1-(4-chlorophenyl)-N-methoxyethanimine;(E)-1-(4-chlorophenyl)-N-[1-(2-methylphenyl)ethenoxy]ethanimine
CID 142535260
(4-chlorophenyl)-phenylmethanone;propan-2-one
CID 175521712
2-[2-[[4-(4-chlorophenyl)but-3-en-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetic acid
CID 91365812
(E)-1-(4-chlorophenyl)-1-phenyl-N-propan-2-yloxymethanimine
CID 177465643
[(3Z)-4-methoxy-2-methylpenta-1,3-dien-3-yl]benzene
CID 144607664

Frequently Asked Questions

What is the IUPAC name of 2-[2-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenyl]-3-methoxybut-2-enoic acid?
The IUPAC name of 2-[2-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenyl]-3-methoxybut-2-enoic acid (CID 173246644) is 2-[2-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenyl]-3-methoxybut-2-enoic acid.
What is the SMILES notation for 2-[2-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenyl]-3-methoxybut-2-enoic acid?
The canonical SMILES for 2-[2-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenyl]-3-methoxybut-2-enoic acid is CON=C(c1ccc(Cl)cc1)c1ccccc1C(C(=O)O)=C(C)OC.
What is the InChIKey of 2-[2-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenyl]-3-methoxybut-2-enoic acid?
The InChIKey is UENMGDZQSKUAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-12(24-2)17(19(22)23)15-6-4-5-7-16(15)18(21-25-3)13-8-10-14(20)11-9-13/h4-11H,1-3H3,(H,22,23).
What are the key properties of 2-[2-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenyl]-3-methoxybut-2-enoic acid?
2-[2-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenyl]-3-methoxybut-2-enoic acid has a molecular weight of 359.81 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenyl]-3-methoxybut-2-enoic acid is sourced from PubChem (CID 173246644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).