N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

C30H36BrNO3 — CID 21047063

IUPACN-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)cc1Br
InChIInChI=1S/C30H36BrNO3/c1-19-15-23-24(30(4,5)13-12-29(23,2)3)18-21(19)17-22-8-10-27(35-22)28(33)32-14-11-20-7-9-26(34-6)25(31)16-20/h7-10,15-16,18H,11-14,17H2,1-6H3,(H,32,33)
InChIKeyUQRWZHIUUAFUDD-UHFFFAOYSA-N
MW538.53 g/mol
LogP7.27
Rot. Bonds7

About N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (PubChem CID 21047063) has the molecular formula C30H36BrNO3 and a molecular weight of 538.53 g/mol. Its IUPAC name is N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
PubChem CID21047063
Molecular FormulaC30H36BrNO3
Molecular Weight538.53 g/mol
Exact Mass537.19
IUPAC NameN-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)cc1Br
InChIInChI=1S/C30H36BrNO3/c1-19-15-23-24(30(4,5)13-12-29(23,2)3)18-21(19)17-22-8-10-27(35-22)28(33)32-14-11-20-7-9-26(34-6)25(31)16-20/h7-10,15-16,18H,11-14,17H2,1-6H3,(H,32,33)
InChIKeyUQRWZHIUUAFUDD-UHFFFAOYSA-N
XLogP7.27
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046994
5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[2-(2-phenoxyphenyl)ethyl]furan-2-carboxamide
CID 21045748
N-[2-(2,6-dichlorophenyl)ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046912
N-(cyclohexylmethyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048323
N-(3,5-dimethoxy-2,6-dinitrophenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047595
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-carboxamide
CID 21047070
N-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 58696848
N-(2-cyano-4,5-dimethoxyphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047296
N-(4,6-dimethoxypyrimidin-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047840
N-(3-morpholin-4-ylpropyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047764
methyl 3-hydroperoxy-4,5-dimethoxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]benzoate
CID 21046556
N-[[2-[2-(hydroxymethyl)phenoxy]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046965

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (CID 21047063) is N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is COc1ccc(CCNC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)cc1Br.
What is the InChIKey of N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The InChIKey is UQRWZHIUUAFUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrNO3/c1-19-15-23-24(30(4,5)13-12-29(23,2)3)18-21(19)17-22-8-10-27(35-22)28(33)32-14-11-20-7-9-26(34-6)25(31)16-20/h7-10,15-16,18H,11-14,17H2,1-6H3,(H,32,33).
What are the key properties of N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide has a molecular weight of 538.53 g/mol, XLogP of 7.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 21047063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).