N-[1,2-dihydroacenaphthylen-5-yl(phenyl)methyl]-3,4,5-trimethoxybenzamide

C29H27NO4 — CID 3969876

IUPACN-[1,2-dihydroacenaphthylen-5-yl(phenyl)methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(c2ccccc2)c2ccc3c4c(cccc24)CC3)cc(OC)c1OC
InChIInChI=1S/C29H27NO4/c1-32-24-16-21(17-25(33-2)28(24)34-3)29(31)30-27(20-8-5-4-6-9-20)23-15-14-19-13-12-18-10-7-11-22(23)26(18)19/h4-11,14-17,27H,12-13H2,1-3H3,(H,30,31)
InChIKeyGWXUFZAFWIFQDZ-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.48
Rot. Bonds7

About N-[1,2-dihydroacenaphthylen-5-yl(phenyl)methyl]-3,4,5-trimethoxybenzamide

N-[1,2-dihydroacenaphthylen-5-yl(phenyl)methyl]-3,4,5-trimethoxybenzamide (PubChem CID 3969876) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[1,2-dihydroacenaphthylen-5-yl(phenyl)methyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[1,2-dihydroacenaphthylen-5-yl(phenyl)methyl]-3,4,5-trimethoxybenzamide
PubChem CID3969876
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC NameN-[1,2-dihydroacenaphthylen-5-yl(phenyl)methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(c2ccccc2)c2ccc3c4c(cccc24)CC3)cc(OC)c1OC
InChIInChI=1S/C29H27NO4/c1-32-24-16-21(17-25(33-2)28(24)34-3)29(31)30-27(20-8-5-4-6-9-20)23-15-14-19-13-12-18-10-7-11-22(23)26(18)19/h4-11,14-17,27H,12-13H2,1-3H3,(H,30,31)
InChIKeyGWXUFZAFWIFQDZ-UHFFFAOYSA-N
XLogP5.48
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(R)-(2-bromophenyl)-phenylmethyl]-3,4,5-trimethoxybenzamide
CID 985979
N-[1,2-dihydroacenaphthylen-5-yl(phenyl)methyl]-3-fluorobenzamide
CID 5127035
3,4,5-trimethoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
CID 92647148
3,4,5-trimethoxy-N-[(R)-(2-methylphenyl)-phenylmethyl]benzamide
CID 92647149
3,4,5-trimethoxy-N-[(S)-phenyl(pyridin-3-yl)methyl]benzamide
CID 92500137
3-chloro-4-ethoxy-5-methoxy-N-[phenyl(pyridin-4-yl)methyl]benzamide
CID 86978352
N-[1-(3-bromophenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 46599431
N-[(1S)-1-(2-methoxyphenyl)ethyl]-1,2-dihydroacenaphthylene-5-carboxamide
CID 40817507
ethyl 2-benzamido-2-(3,4,5-trimethoxyphenyl)acetate
CID 134847437
3-methylbutyl (2S)-2-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 40551436
N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 9209715
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]-1,2-dihydroacenaphthylene-5-carboxamide
CID 46414825

Frequently Asked Questions

What is the IUPAC name of N-[1,2-dihydroacenaphthylen-5-yl(phenyl)methyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[1,2-dihydroacenaphthylen-5-yl(phenyl)methyl]-3,4,5-trimethoxybenzamide (CID 3969876) is N-[1,2-dihydroacenaphthylen-5-yl(phenyl)methyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[1,2-dihydroacenaphthylen-5-yl(phenyl)methyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[1,2-dihydroacenaphthylen-5-yl(phenyl)methyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(c2ccccc2)c2ccc3c4c(cccc24)CC3)cc(OC)c1OC.
What is the InChIKey of N-[1,2-dihydroacenaphthylen-5-yl(phenyl)methyl]-3,4,5-trimethoxybenzamide?
The InChIKey is GWXUFZAFWIFQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c1-32-24-16-21(17-25(33-2)28(24)34-3)29(31)30-27(20-8-5-4-6-9-20)23-15-14-19-13-12-18-10-7-11-22(23)26(18)19/h4-11,14-17,27H,12-13H2,1-3H3,(H,30,31).
What are the key properties of N-[1,2-dihydroacenaphthylen-5-yl(phenyl)methyl]-3,4,5-trimethoxybenzamide?
N-[1,2-dihydroacenaphthylen-5-yl(phenyl)methyl]-3,4,5-trimethoxybenzamide has a molecular weight of 453.54 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,2-dihydroacenaphthylen-5-yl(phenyl)methyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 3969876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).