N-[2-[bis(4-hydroxyphenyl)methyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C29H29NO5 — CID 19938074

IUPACN-[2-[bis(4-hydroxyphenyl)methyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccccc3C(c3ccc(O)cc3)c3ccc(O)cc3)(OC1=O)C2(C)C
InChIInChI=1S/C29H29NO5/c1-27(2)28(3)16-17-29(27,35-26(28)34)25(33)30-23-7-5-4-6-22(23)24(18-8-12-20(31)13-9-18)19-10-14-21(32)15-11-19/h4-15,24,31-32H,16-17H2,1-3H3,(H,30,33)
InChIKeyJGKAMNSLOXWFFU-UHFFFAOYSA-N
MW471.55 g/mol
LogP5.34
Rot. Bonds5

About N-[2-[bis(4-hydroxyphenyl)methyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

N-[2-[bis(4-hydroxyphenyl)methyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 19938074) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is N-[2-[bis(4-hydroxyphenyl)methyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[bis(4-hydroxyphenyl)methyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID19938074
Molecular FormulaC29H29NO5
Molecular Weight471.55 g/mol
Exact Mass471.20
IUPAC NameN-[2-[bis(4-hydroxyphenyl)methyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccccc3C(c3ccc(O)cc3)c3ccc(O)cc3)(OC1=O)C2(C)C
InChIInChI=1S/C29H29NO5/c1-27(2)28(3)16-17-29(27,35-26(28)34)25(33)30-23-7-5-4-6-22(23)24(18-8-12-20(31)13-9-18)19-10-14-21(32)15-11-19/h4-15,24,31-32H,16-17H2,1-3H3,(H,30,33)
InChIKeyJGKAMNSLOXWFFU-UHFFFAOYSA-N
XLogP5.34
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid
CID 19154635
(1R,4R)-N-(2-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6558828
N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2898348
N-(2-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2972132
(1R,4R)-N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6555092
(1R,4S)-4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 7082104
4,7,7-trimethyl-3-oxo-N-(2-phenylsulfanylphenyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2945100
N-hydroxy-2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzeneamine oxide
CID 163125569
4,7,7-trimethyl-N'-(2-methylphenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
CID 4711250
(1R,4R)-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6558833
(1R,4S)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 27307651
(1R,4R)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98153010

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(4-hydroxyphenyl)methyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-[2-[bis(4-hydroxyphenyl)methyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 19938074) is N-[2-[bis(4-hydroxyphenyl)methyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-[2-[bis(4-hydroxyphenyl)methyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-[2-[bis(4-hydroxyphenyl)methyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)Nc3ccccc3C(c3ccc(O)cc3)c3ccc(O)cc3)(OC1=O)C2(C)C.
What is the InChIKey of N-[2-[bis(4-hydroxyphenyl)methyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is JGKAMNSLOXWFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO5/c1-27(2)28(3)16-17-29(27,35-26(28)34)25(33)30-23-7-5-4-6-22(23)24(18-8-12-20(31)13-9-18)19-10-14-21(32)15-11-19/h4-15,24,31-32H,16-17H2,1-3H3,(H,30,33).
What are the key properties of N-[2-[bis(4-hydroxyphenyl)methyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
N-[2-[bis(4-hydroxyphenyl)methyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 471.55 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(4-hydroxyphenyl)methyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 19938074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).