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

C43H47NO4 — CID 21046994

IUPACN-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)NCCc3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C43H47NO4/c1-30-24-36-37(43(4,5)22-21-42(36,2)3)27-34(30)26-35-17-19-39(48-35)41(45)44-23-20-31-16-18-38(46-28-32-12-8-6-9-13-32)40(25-31)47-29-33-14-10-7-11-15-33/h6-19,24-25,27H,20-23,26,28-29H2,1-5H3,(H,44,45)
InChIKeySXHJAWRJGYSZPW-UHFFFAOYSA-N
MW641.85 g/mol
LogP9.66
Rot. Bonds12

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

N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (PubChem CID 21046994) has the molecular formula C43H47NO4 and a molecular weight of 641.85 g/mol. Its IUPAC name is N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
PubChem CID21046994
Molecular FormulaC43H47NO4
Molecular Weight641.85 g/mol
Exact Mass641.35
IUPAC NameN-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)NCCc3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C43H47NO4/c1-30-24-36-37(43(4,5)22-21-42(36,2)3)27-34(30)26-35-17-19-39(48-35)41(45)44-23-20-31-16-18-38(46-28-32-12-8-6-9-13-32)40(25-31)47-29-33-14-10-7-11-15-33/h6-19,24-25,27H,20-23,26,28-29H2,1-5H3,(H,44,45)
InChIKeySXHJAWRJGYSZPW-UHFFFAOYSA-N
XLogP9.66
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.85
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3-bromo-4-methoxyphenyl)ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047063
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-[[2-[2-(hydroxymethyl)phenoxy]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046965
N-[(2-chlorophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047293
N-(cyclohexylmethyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048323
N-(naphthalen-1-ylmethyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046852
N-[(2-chloro-6-phenoxyphenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047279
N-[2-(benzylcarbamoyl)phenyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047255
N-[2-(2-hydroxyethyl)phenyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046960
N-(2-carbamoylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047261
N-(1-hydroxy-3-phenylpropan-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046764

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The IUPAC name of 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) is N-[2-[3,4-bis(phenylmethoxy)phenyl]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-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is Cc1cc2c(cc1Cc1ccc(C(=O)NCCc3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)o1)C(C)(C)CCC2(C)C.
What is the InChIKey of N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The InChIKey is SXHJAWRJGYSZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47NO4/c1-30-24-36-37(43(4,5)22-21-42(36,2)3)27-34(30)26-35-17-19-39(48-35)41(45)44-23-20-31-16-18-38(46-28-32-12-8-6-9-13-32)40(25-31)47-29-33-14-10-7-11-15-33/h6-19,24-25,27H,20-23,26,28-29H2,1-5H3,(H,44,45).
What are the key properties of N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide has a molecular weight of 641.85 g/mol, XLogP of 9.66, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 21046994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).