(E)-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C19H17BrClF2NO5 — CID 16613980

IUPAC(E)-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cc(Cl)cc(Br)c2OC(F)F)cc(OC)c1OC
InChIInChI=1S/C19H17BrClF2NO5/c1-26-14-6-10(7-15(27-2)18(14)28-3)4-5-16(25)24-13-9-11(21)8-12(20)17(13)29-19(22)23/h4-9,19H,1-3H3,(H,24,25)/b5-4+
InChIKeyAREUFGKAEDPQEQ-SNAWJCMRSA-N
MW492.70 g/mol
LogP5.38
Rot. Bonds8

About (E)-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 16613980) has the molecular formula C19H17BrClF2NO5 and a molecular weight of 492.70 g/mol. Its IUPAC name is (E)-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID16613980
Molecular FormulaC19H17BrClF2NO5
Molecular Weight492.70 g/mol
Exact Mass490.99
IUPAC Name(E)-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cc(Cl)cc(Br)c2OC(F)F)cc(OC)c1OC
InChIInChI=1S/C19H17BrClF2NO5/c1-26-14-6-10(7-15(27-2)18(14)28-3)4-5-16(25)24-13-9-11(21)8-12(20)17(13)29-19(22)23/h4-9,19H,1-3H3,(H,24,25)/b5-4+
InChIKeyAREUFGKAEDPQEQ-SNAWJCMRSA-N
XLogP5.38
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide
CID 9097467
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 9438970
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-3,5-dimethoxybenzamide
CID 16613969
2-bromo-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]propanamide
CID 107903695
3-(3-bromo-4,5-dimethoxyphenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 4192142
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide
CID 9396854
(E)-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 155816075
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(3-chloro-2-fluorophenyl)prop-2-enamide
CID 9146394
2-amino-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-3,3-dimethylbutanamide
CID 76887594
N-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 716117
N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2-chloroacetamide
CID 43698111

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 16613980) is (E)-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2cc(Cl)cc(Br)c2OC(F)F)cc(OC)c1OC.
What is the InChIKey of (E)-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is AREUFGKAEDPQEQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H17BrClF2NO5/c1-26-14-6-10(7-15(27-2)18(14)28-3)4-5-16(25)24-13-9-11(21)8-12(20)17(13)29-19(22)23/h4-9,19H,1-3H3,(H,24,25)/b5-4+.
What are the key properties of (E)-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 492.70 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 16613980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).