(E)-N-(4-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enamide

C18H15ClF2N2O5 — CID 24580445

IUPAC(E)-N-(4-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(Cl)cc2C)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C18H15ClF2N2O5/c1-10-7-12(19)4-5-13(10)22-17(24)6-3-11-8-15(27-2)16(28-18(20)21)9-14(11)23(25)26/h3-9,18H,1-2H3,(H,22,24)/b6-3+
InChIKeyHBEVQZUZDWZAFU-ZZXKWVIFSA-N
MW412.78 g/mol
LogP4.82
Rot. Bonds7

About (E)-N-(4-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enamide

(E)-N-(4-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enamide (PubChem CID 24580445) has the molecular formula C18H15ClF2N2O5 and a molecular weight of 412.78 g/mol. Its IUPAC name is (E)-N-(4-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enamide
PubChem CID24580445
Molecular FormulaC18H15ClF2N2O5
Molecular Weight412.78 g/mol
Exact Mass412.06
IUPAC Name(E)-N-(4-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(Cl)cc2C)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C18H15ClF2N2O5/c1-10-7-12(19)4-5-13(10)22-17(24)6-3-11-8-15(27-2)16(28-18(20)21)9-14(11)23(25)26/h3-9,18H,1-2H3,(H,22,24)/b6-3+
InChIKeyHBEVQZUZDWZAFU-ZZXKWVIFSA-N
XLogP4.82
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.78
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 24580410
(E)-1-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one
CID 24582561
(E)-N-(4-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 7914580
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24582970
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-(4,5-dimethoxy-2-methylphenyl)prop-2-enamide
CID 30847487
(4-acetylphenyl) (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enoate
CID 24580414
(E)-3-(2-methoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 6272482
3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3606072
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 47046293
(E)-N-[2-(difluoromethoxy)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 17395073
(E)-N-(2-acetamido-5-chlorophenyl)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enamide
CID 60605508
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 24617871

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enamide?
The IUPAC name of (E)-N-(4-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enamide (CID 24580445) is (E)-N-(4-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(Cl)cc2C)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of (E)-N-(4-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enamide?
The InChIKey is HBEVQZUZDWZAFU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H15ClF2N2O5/c1-10-7-12(19)4-5-13(10)22-17(24)6-3-11-8-15(27-2)16(28-18(20)21)9-14(11)23(25)26/h3-9,18H,1-2H3,(H,22,24)/b6-3+.
What are the key properties of (E)-N-(4-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enamide?
(E)-N-(4-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enamide has a molecular weight of 412.78 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enamide is sourced from PubChem (CID 24580445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).