(E)-3-(difluoromethoxy)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enamide

C24H27F2NO3 — CID 23508957

IUPAC(E)-3-(difluoromethoxy)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(=C/OC(F)F)c2ccc3c(c2)CCCC3)cc1C
InChIInChI=1S/C24H27F2NO3/c1-16-13-17(7-10-22(16)29-2)11-12-27-23(28)21(15-30-24(25)26)20-9-8-18-5-3-4-6-19(18)14-20/h7-10,13-15,24H,3-6,11-12H2,1-2H3,(H,27,28)/b21-15+
InChIKeyIMQNWRPOLWQOHF-RCCKNPSSSA-N
MW415.48 g/mol
LogP4.82
Rot. Bonds8

About (E)-3-(difluoromethoxy)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enamide

(E)-3-(difluoromethoxy)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enamide (PubChem CID 23508957) has the molecular formula C24H27F2NO3 and a molecular weight of 415.48 g/mol. Its IUPAC name is (E)-3-(difluoromethoxy)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(difluoromethoxy)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enamide
PubChem CID23508957
Molecular FormulaC24H27F2NO3
Molecular Weight415.48 g/mol
Exact Mass415.20
IUPAC Name(E)-3-(difluoromethoxy)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(=C/OC(F)F)c2ccc3c(c2)CCCC3)cc1C
InChIInChI=1S/C24H27F2NO3/c1-16-13-17(7-10-22(16)29-2)11-12-27-23(28)21(15-30-24(25)26)20-9-8-18-5-3-4-6-19(18)14-20/h7-10,13-15,24H,3-6,11-12H2,1-2H3,(H,27,28)/b21-15+
InChIKeyIMQNWRPOLWQOHF-RCCKNPSSSA-N
XLogP4.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(difluoromethoxy)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(difluoromethoxy)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enamide (CID 23508957) is (E)-3-(difluoromethoxy)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(difluoromethoxy)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(difluoromethoxy)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enamide is COc1ccc(CCNC(=O)/C(=C/OC(F)F)c2ccc3c(c2)CCCC3)cc1C.
What is the InChIKey of (E)-3-(difluoromethoxy)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enamide?
The InChIKey is IMQNWRPOLWQOHF-RCCKNPSSSA-N. The full InChI is InChI=1S/C24H27F2NO3/c1-16-13-17(7-10-22(16)29-2)11-12-27-23(28)21(15-30-24(25)26)20-9-8-18-5-3-4-6-19(18)14-20/h7-10,13-15,24H,3-6,11-12H2,1-2H3,(H,27,28)/b21-15+.
What are the key properties of (E)-3-(difluoromethoxy)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enamide?
(E)-3-(difluoromethoxy)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enamide has a molecular weight of 415.48 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(difluoromethoxy)-N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enamide is sourced from PubChem (CID 23508957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).