(E)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide

C23H28BrNO5 — CID 26993496

IUPAC(E)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCOc1cc(Br)c(CCNC(=O)/C=C/c2ccc(OC(C)C)c(OC)c2)cc1OC
InChIInChI=1S/C23H28BrNO5/c1-15(2)30-19-8-6-16(12-20(19)27-3)7-9-23(26)25-11-10-17-13-21(28-4)22(29-5)14-18(17)24/h6-9,12-15H,10-11H2,1-5H3,(H,25,26)/b9-7+
InChIKeyQNMRJBFTDHCNHI-VQHVLOKHSA-N
MW478.38 g/mol
LogP4.63
Rot. Bonds10

About (E)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide

(E)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide (PubChem CID 26993496) has the molecular formula C23H28BrNO5 and a molecular weight of 478.38 g/mol. Its IUPAC name is (E)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
PubChem CID26993496
Molecular FormulaC23H28BrNO5
Molecular Weight478.38 g/mol
Exact Mass477.12
IUPAC Name(E)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCOc1cc(Br)c(CCNC(=O)/C=C/c2ccc(OC(C)C)c(OC)c2)cc1OC
InChIInChI=1S/C23H28BrNO5/c1-15(2)30-19-8-6-16(12-20(19)27-3)7-9-23(26)25-11-10-17-13-21(28-4)22(29-5)14-18(17)24/h6-9,12-15H,10-11H2,1-5H3,(H,25,26)/b9-7+
InChIKeyQNMRJBFTDHCNHI-VQHVLOKHSA-N
XLogP4.63
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 54.63
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-(3,4-dimethoxyphenyl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]prop-2-enamide
CID 33162225
N-[(2-methoxyphenyl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 74509472
3-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2932857
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26457029
(E)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(furan-2-yl)prop-2-enamide
CID 27447138
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
N-[2-(2,4-dichlorophenyl)ethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 3627150
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide
CID 2677238
(E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 46819867
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 18204069
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]prop-2-enamide
CID 98724103
(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 2329661

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide (CID 26993496) is (E)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide is COc1cc(Br)c(CCNC(=O)/C=C/c2ccc(OC(C)C)c(OC)c2)cc1OC.
What is the InChIKey of (E)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The InChIKey is QNMRJBFTDHCNHI-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H28BrNO5/c1-15(2)30-19-8-6-16(12-20(19)27-3)7-9-23(26)25-11-10-17-13-21(28-4)22(29-5)14-18(17)24/h6-9,12-15H,10-11H2,1-5H3,(H,25,26)/b9-7+.
What are the key properties of (E)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
(E)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide has a molecular weight of 478.38 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide is sourced from PubChem (CID 26993496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).