(E)-3-(3,4-dimethoxyphenyl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-enamide

C26H33NO3 — CID 51039526

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc3c(cc2C)C(C)(C)CCC3(C)C)cc1OC
InChIInChI=1S/C26H33NO3/c1-17-14-19-20(26(4,5)13-12-25(19,2)3)16-21(17)27-24(28)11-9-18-8-10-22(29-6)23(15-18)30-7/h8-11,14-16H,12-13H2,1-7H3,(H,27,28)/b11-9+
InChIKeyVWKBWEPNJQVHEM-PKNBQFBNSA-N
MW407.55 g/mol
LogP6.01
Rot. Bonds5

About (E)-3-(3,4-dimethoxyphenyl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-enamide (PubChem CID 51039526) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-enamide
PubChem CID51039526
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc3c(cc2C)C(C)(C)CCC3(C)C)cc1OC
InChIInChI=1S/C26H33NO3/c1-17-14-19-20(26(4,5)13-12-25(19,2)3)16-21(17)27-24(28)11-9-18-8-10-22(29-6)23(15-18)30-7/h8-11,14-16H,12-13H2,1-7H3,(H,27,28)/b11-9+
InChIKeyVWKBWEPNJQVHEM-PKNBQFBNSA-N
XLogP6.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 732460
(E)-3-(3,4-dimethoxyphenyl)-N-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 134197468
N-(2-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3270628
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
(E)-3-(3,4-dimethoxyphenyl)-N-(3-iodo-4-methylphenyl)prop-2-enamide
CID 2676703
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide
CID 34585271
methyl 3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate
CID 123594241
(E)-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 6366846
3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230954
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(5-fluoro-2-methylphenyl)prop-2-enamide
CID 18226955
(E)-N-(4-chloro-2-methylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 8780190

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-enamide (CID 51039526) is (E)-3-(3,4-dimethoxyphenyl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cc3c(cc2C)C(C)(C)CCC3(C)C)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-enamide?
The InChIKey is VWKBWEPNJQVHEM-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H33NO3/c1-17-14-19-20(26(4,5)13-12-25(19,2)3)16-21(17)27-24(28)11-9-18-8-10-22(29-6)23(15-18)30-7/h8-11,14-16H,12-13H2,1-7H3,(H,27,28)/b11-9+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-enamide has a molecular weight of 407.55 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-enamide is sourced from PubChem (CID 51039526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).