(E)-2-[2-[[[C-(3,4-dichlorophenyl)-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxybut-2-enoic acid

C20H20Cl2N2O4 — CID 141180663

IUPAC(E)-2-[2-[[[C-(3,4-dichlorophenyl)-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxybut-2-enoic acid
SMILESC/N=C(\NOCc1ccccc1/C(C(=O)O)=C(/C)OC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2N2O4/c1-12(27-3)18(20(25)26)15-7-5-4-6-14(15)11-28-24-19(23-2)13-8-9-16(21)17(22)10-13/h4-10H,11H2,1-3H3,(H,23,24)(H,25,26)/b18-12+
InChIKeyTZWFBKKLWUHKLK-LDADJPATSA-N
MW423.30 g/mol
LogP4.55
Rot. Bonds7

About (E)-2-[2-[[[C-(3,4-dichlorophenyl)-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxybut-2-enoic acid

(E)-2-[2-[[[C-(3,4-dichlorophenyl)-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxybut-2-enoic acid (PubChem CID 141180663) has the molecular formula C20H20Cl2N2O4 and a molecular weight of 423.30 g/mol. Its IUPAC name is (E)-2-[2-[[[C-(3,4-dichlorophenyl)-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-[[[C-(3,4-dichlorophenyl)-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxybut-2-enoic acid
PubChem CID141180663
Molecular FormulaC20H20Cl2N2O4
Molecular Weight423.30 g/mol
Exact Mass422.08
IUPAC Name(E)-2-[2-[[[C-(3,4-dichlorophenyl)-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxybut-2-enoic acid
SMILESC/N=C(\NOCc1ccccc1/C(C(=O)O)=C(/C)OC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2N2O4/c1-12(27-3)18(20(25)26)15-7-5-4-6-14(15)11-28-24-19(23-2)13-8-9-16(21)17(22)10-13/h4-10H,11H2,1-3H3,(H,23,24)(H,25,26)/b18-12+
InChIKeyTZWFBKKLWUHKLK-LDADJPATSA-N
XLogP4.55
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 54.55
H-Bond Donors ≤ 52
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': 'imine_2', '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

(E)-2-[2-(bromomethyl)phenyl]-3-methoxybut-2-enoic acid
CID 67765035
2-[2-[[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
CID 69303441
2-[2-[[3,5-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
CID 173157158
2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
CID 173157164
2-[2-[[3,5-dichloro-4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
CID 69304211
2-[2-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenyl]-3-methoxybut-2-enoic acid
CID 173246644
3-methoxy-2-[2-[(6-pyrrolidin-1-yl-2-pyridinyl)oxymethyl]phenyl]but-2-enoic acid
CID 66970244
2-[2-[[2-fluoro-4-[methyl(2-methylpropyl)amino]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
CID 66970120
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-methylpropanoylamino)benzoate
CID 3976031
2-(benzamidooxymethyl)benzoic acid
CID 87883504
methyl 2-[2-[[[3-[4-(3,4-dichlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 57273912
2-(3,4-dichlorophenyl)-N-phenylmethoxyacetamide
CID 8908973

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[[[C-(3,4-dichlorophenyl)-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxybut-2-enoic acid?
The IUPAC name of (E)-2-[2-[[[C-(3,4-dichlorophenyl)-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxybut-2-enoic acid (CID 141180663) is (E)-2-[2-[[[C-(3,4-dichlorophenyl)-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxybut-2-enoic acid.
What is the SMILES notation for (E)-2-[2-[[[C-(3,4-dichlorophenyl)-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxybut-2-enoic acid?
The canonical SMILES for (E)-2-[2-[[[C-(3,4-dichlorophenyl)-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxybut-2-enoic acid is C/N=C(\NOCc1ccccc1/C(C(=O)O)=C(/C)OC)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-2-[2-[[[C-(3,4-dichlorophenyl)-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxybut-2-enoic acid?
The InChIKey is TZWFBKKLWUHKLK-LDADJPATSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4/c1-12(27-3)18(20(25)26)15-7-5-4-6-14(15)11-28-24-19(23-2)13-8-9-16(21)17(22)10-13/h4-10H,11H2,1-3H3,(H,23,24)(H,25,26)/b18-12+.
What are the key properties of (E)-2-[2-[[[C-(3,4-dichlorophenyl)-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxybut-2-enoic acid?
(E)-2-[2-[[[C-(3,4-dichlorophenyl)-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxybut-2-enoic acid has a molecular weight of 423.30 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[[[C-(3,4-dichlorophenyl)-N-methylcarbonimidoyl]amino]oxymethyl]phenyl]-3-methoxybut-2-enoic acid is sourced from PubChem (CID 141180663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).