[3-hydroxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]phenyl] 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxylate

C48H55NO6 — CID 21045565

IUPAC[3-hydroxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]phenyl] 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxylate
SMILESCc1cc2c(cc1Cc1ccc(C(=O)Nc3c(O)cccc3OC(=O)c3ccc(Cc4cc5c(cc4C)C(C)(C)CCC5(C)C)o3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C48H55NO6/c1-28-22-34-36(47(7,8)20-18-45(34,3)4)26-30(28)24-32-14-16-40(53-32)43(51)49-42-38(50)12-11-13-39(42)55-44(52)41-17-15-33(54-41)25-31-27-37-35(23-29(31)2)46(5,6)19-21-48(37,9)10/h11-17,22-23,26-27,50H,18-21,24-25H2,1-10H3,(H,49,51)
InChIKeyDQPCKVAXBFWCMM-UHFFFAOYSA-N
MW741.97 g/mol
LogP11.55
Rot. Bonds8

About [3-hydroxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]phenyl] 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxylate

[3-hydroxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]phenyl] 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxylate (PubChem CID 21045565) has the molecular formula C48H55NO6 and a molecular weight of 741.97 g/mol. Its IUPAC name is [3-hydroxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]phenyl] 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Name[3-hydroxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]phenyl] 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxylate
PubChem CID21045565
Molecular FormulaC48H55NO6
Molecular Weight741.97 g/mol
Exact Mass741.40
IUPAC Name[3-hydroxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]phenyl] 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxylate
SMILESCc1cc2c(cc1Cc1ccc(C(=O)Nc3c(O)cccc3OC(=O)c3ccc(Cc4cc5c(cc4C)C(C)(C)CCC5(C)C)o3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C48H55NO6/c1-28-22-34-36(47(7,8)20-18-45(34,3)4)26-30(28)24-32-14-16-40(53-32)43(51)49-42-38(50)12-11-13-39(42)55-44(52)41-17-15-33(54-41)25-31-27-37-35(23-29(31)2)46(5,6)19-21-48(37,9)10/h11-17,22-23,26-27,50H,18-21,24-25H2,1-10H3,(H,49,51)
InChIKeyDQPCKVAXBFWCMM-UHFFFAOYSA-N
XLogP11.55
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.97
LogP ≤ 511.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-hydroxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]phenyl] 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxylate with MolForge

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Related Compounds

N-(2-hydroxy-3,5-dimethylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047410
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-(2,4-dichloro-6-methylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047138
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-cyano-4,5-dimethoxyphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047296
N-[2-(2-hydroxyethyl)phenyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046960
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-(2-carbamoylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047261
N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047206
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-(hydroxymethyl)phenoxy]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046965
N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048123

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]phenyl] 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxylate?
The IUPAC name of [3-hydroxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]phenyl] 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxylate (CID 21045565) is [3-hydroxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]phenyl] 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for [3-hydroxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]phenyl] 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxylate?
The canonical SMILES for [3-hydroxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]phenyl] 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxylate is Cc1cc2c(cc1Cc1ccc(C(=O)Nc3c(O)cccc3OC(=O)c3ccc(Cc4cc5c(cc4C)C(C)(C)CCC5(C)C)o3)o1)C(C)(C)CCC2(C)C.
What is the InChIKey of [3-hydroxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]phenyl] 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxylate?
The InChIKey is DQPCKVAXBFWCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55NO6/c1-28-22-34-36(47(7,8)20-18-45(34,3)4)26-30(28)24-32-14-16-40(53-32)43(51)49-42-38(50)12-11-13-39(42)55-44(52)41-17-15-33(54-41)25-31-27-37-35(23-29(31)2)46(5,6)19-21-48(37,9)10/h11-17,22-23,26-27,50H,18-21,24-25H2,1-10H3,(H,49,51).
What are the key properties of [3-hydroxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]phenyl] 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxylate?
[3-hydroxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]phenyl] 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxylate has a molecular weight of 741.97 g/mol, XLogP of 11.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]phenyl] 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 21045565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).