[3-[3-methoxy-2-(methoxyamino)-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate

C18H16ClNO5 — CID 57290628

IUPAC[3-[3-methoxy-2-(methoxyamino)-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate
SMILESCONC(=Cc1cccc(OC(=O)c2cccc(Cl)c2)c1)C(=O)OC
InChIInChI=1S/C18H16ClNO5/c1-23-18(22)16(20-24-2)10-12-5-3-8-15(9-12)25-17(21)13-6-4-7-14(19)11-13/h3-11,20H,1-2H3
InChIKeyRANDVHYHDYGMHY-UHFFFAOYSA-N
MW361.78 g/mol
LogP3.22
Rot. Bonds6

About [3-[3-methoxy-2-(methoxyamino)-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate

[3-[3-methoxy-2-(methoxyamino)-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate (PubChem CID 57290628) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is [3-[3-methoxy-2-(methoxyamino)-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[3-[3-methoxy-2-(methoxyamino)-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate
PubChem CID57290628
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Name[3-[3-methoxy-2-(methoxyamino)-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate
SMILESCONC(=Cc1cccc(OC(=O)c2cccc(Cl)c2)c1)C(=O)OC
InChIInChI=1S/C18H16ClNO5/c1-23-18(22)16(20-24-2)10-12-5-3-8-15(9-12)25-17(21)13-6-4-7-14(19)11-13/h3-11,20H,1-2H3
InChIKeyRANDVHYHDYGMHY-UHFFFAOYSA-N
XLogP3.22
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
methyl 3-(3-hydroxyphenyl)-2-(methoxyamino)prop-2-enoate
CID 57111234
methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate
CID 143299648
methane;methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate
CID 143299647
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-chlorobenzoate
CID 39115126
propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate
CID 17162400
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate
CID 19194972
propyl 3-(3-chlorobenzoyl)oxybenzoate
CID 17169663
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 19195068
methyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate
CID 25192532
(4-chlorophenyl) 3-chlorobenzoate
CID 23011218
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 39114899

Frequently Asked Questions

What is the IUPAC name of [3-[3-methoxy-2-(methoxyamino)-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate?
The IUPAC name of [3-[3-methoxy-2-(methoxyamino)-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate (CID 57290628) is [3-[3-methoxy-2-(methoxyamino)-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate.
What is the SMILES notation for [3-[3-methoxy-2-(methoxyamino)-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate?
The canonical SMILES for [3-[3-methoxy-2-(methoxyamino)-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate is CONC(=Cc1cccc(OC(=O)c2cccc(Cl)c2)c1)C(=O)OC.
What is the InChIKey of [3-[3-methoxy-2-(methoxyamino)-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate?
The InChIKey is RANDVHYHDYGMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5/c1-23-18(22)16(20-24-2)10-12-5-3-8-15(9-12)25-17(21)13-6-4-7-14(19)11-13/h3-11,20H,1-2H3.
What are the key properties of [3-[3-methoxy-2-(methoxyamino)-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate?
[3-[3-methoxy-2-(methoxyamino)-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate has a molecular weight of 361.78 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-methoxy-2-(methoxyamino)-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate is sourced from PubChem (CID 57290628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).