methyl (E)-3-[4-amino-2-[(2-chloro-4,5-difluorobenzoyl)carbamoylamino]phenyl]prop-2-enoate

C18H14ClF2N3O4 — CID 22139975

IUPACmethyl (E)-3-[4-amino-2-[(2-chloro-4,5-difluorobenzoyl)carbamoylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N)cc1NC(=O)NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C18H14ClF2N3O4/c1-28-16(25)5-3-9-2-4-10(22)6-15(9)23-18(27)24-17(26)11-7-13(20)14(21)8-12(11)19/h2-8H,22H2,1H3,(H2,23,24,26,27)/b5-3+
InChIKeyMKMQWOGRAIDFEO-HWKANZROSA-N
MW409.78 g/mol
LogP3.35
Rot. Bonds4

About methyl (E)-3-[4-amino-2-[(2-chloro-4,5-difluorobenzoyl)carbamoylamino]phenyl]prop-2-enoate

methyl (E)-3-[4-amino-2-[(2-chloro-4,5-difluorobenzoyl)carbamoylamino]phenyl]prop-2-enoate (PubChem CID 22139975) has the molecular formula C18H14ClF2N3O4 and a molecular weight of 409.78 g/mol. Its IUPAC name is methyl (E)-3-[4-amino-2-[(2-chloro-4,5-difluorobenzoyl)carbamoylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-amino-2-[(2-chloro-4,5-difluorobenzoyl)carbamoylamino]phenyl]prop-2-enoate
PubChem CID22139975
Molecular FormulaC18H14ClF2N3O4
Molecular Weight409.78 g/mol
Exact Mass409.06
IUPAC Namemethyl (E)-3-[4-amino-2-[(2-chloro-4,5-difluorobenzoyl)carbamoylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N)cc1NC(=O)NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C18H14ClF2N3O4/c1-28-16(25)5-3-9-2-4-10(22)6-15(9)23-18(27)24-17(26)11-7-13(20)14(21)8-12(11)19/h2-8H,22H2,1H3,(H2,23,24,26,27)/b5-3+
InChIKeyMKMQWOGRAIDFEO-HWKANZROSA-N
XLogP3.35
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.78
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 20667123
methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate
CID 54391756
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
2-chloro-N-[(2-chloro-5-nitrophenyl)carbamoyl]-4,5-difluorobenzamide
CID 11567289
methyl (E)-3-[2-[(3-bromophenyl)carbamoylamino]-4-chlorophenyl]prop-2-enoate
CID 11486663
(E)-N-(4-amino-2-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 28867729
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate
CID 131886234
methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
CID 75631786
methyl 3-(2-amino-3-fluorophenyl)prop-2-enoate
CID 85435170
methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
CID 18989439
2-chloro-4,5-difluoro-N-[[2-(5-hydroxy-1H-imidazol-2-yl)phenyl]carbamoyl]benzamide
CID 175235857

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-amino-2-[(2-chloro-4,5-difluorobenzoyl)carbamoylamino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-amino-2-[(2-chloro-4,5-difluorobenzoyl)carbamoylamino]phenyl]prop-2-enoate (CID 22139975) is methyl (E)-3-[4-amino-2-[(2-chloro-4,5-difluorobenzoyl)carbamoylamino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-amino-2-[(2-chloro-4,5-difluorobenzoyl)carbamoylamino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-amino-2-[(2-chloro-4,5-difluorobenzoyl)carbamoylamino]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(N)cc1NC(=O)NC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of methyl (E)-3-[4-amino-2-[(2-chloro-4,5-difluorobenzoyl)carbamoylamino]phenyl]prop-2-enoate?
The InChIKey is MKMQWOGRAIDFEO-HWKANZROSA-N. The full InChI is InChI=1S/C18H14ClF2N3O4/c1-28-16(25)5-3-9-2-4-10(22)6-15(9)23-18(27)24-17(26)11-7-13(20)14(21)8-12(11)19/h2-8H,22H2,1H3,(H2,23,24,26,27)/b5-3+.
What are the key properties of methyl (E)-3-[4-amino-2-[(2-chloro-4,5-difluorobenzoyl)carbamoylamino]phenyl]prop-2-enoate?
methyl (E)-3-[4-amino-2-[(2-chloro-4,5-difluorobenzoyl)carbamoylamino]phenyl]prop-2-enoate has a molecular weight of 409.78 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-amino-2-[(2-chloro-4,5-difluorobenzoyl)carbamoylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 22139975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).