[[2-[2,2-dimethylpropanoyloxy-(4-methylnaphthalen-1-yl)methyl]phenyl]-phenylmethyl] 2,2-dimethylpropanoate

C35H38O4 — CID 71618871

IUPAC[[2-[2,2-dimethylpropanoyloxy-(4-methylnaphthalen-1-yl)methyl]phenyl]-phenylmethyl] 2,2-dimethylpropanoate
SMILESCc1ccc(C(OC(=O)C(C)(C)C)c2ccccc2C(OC(=O)C(C)(C)C)c2ccccc2)c2ccccc12
InChIInChI=1S/C35H38O4/c1-23-21-22-29(26-18-12-11-17-25(23)26)31(39-33(37)35(5,6)7)28-20-14-13-19-27(28)30(24-15-9-8-10-16-24)38-32(36)34(2,3)4/h8-22,30-31H,1-7H3
InChIKeyDZAWWBFCPIZWOD-UHFFFAOYSA-N
MW522.69 g/mol
LogP8.51
Rot. Bonds6

About [[2-[2,2-dimethylpropanoyloxy-(4-methylnaphthalen-1-yl)methyl]phenyl]-phenylmethyl] 2,2-dimethylpropanoate

[[2-[2,2-dimethylpropanoyloxy-(4-methylnaphthalen-1-yl)methyl]phenyl]-phenylmethyl] 2,2-dimethylpropanoate (PubChem CID 71618871) has the molecular formula C35H38O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is [[2-[2,2-dimethylpropanoyloxy-(4-methylnaphthalen-1-yl)methyl]phenyl]-phenylmethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[2-[2,2-dimethylpropanoyloxy-(4-methylnaphthalen-1-yl)methyl]phenyl]-phenylmethyl] 2,2-dimethylpropanoate
PubChem CID71618871
Molecular FormulaC35H38O4
Molecular Weight522.69 g/mol
Exact Mass522.28
IUPAC Name[[2-[2,2-dimethylpropanoyloxy-(4-methylnaphthalen-1-yl)methyl]phenyl]-phenylmethyl] 2,2-dimethylpropanoate
SMILESCc1ccc(C(OC(=O)C(C)(C)C)c2ccccc2C(OC(=O)C(C)(C)C)c2ccccc2)c2ccccc12
InChIInChI=1S/C35H38O4/c1-23-21-22-29(26-18-12-11-17-25(23)26)31(39-33(37)35(5,6)7)28-20-14-13-19-27(28)30(24-15-9-8-10-16-24)38-32(36)34(2,3)4/h8-22,30-31H,1-7H3
InChIKeyDZAWWBFCPIZWOD-UHFFFAOYSA-N
XLogP8.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3,3-difluorocyclopropen-1-yl)-phenylmethyl] 2,2-dimethylpropanoate
CID 101483916
[[2-[2,2-dimethylpropanoyloxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-naphthalen-1-ylmethyl] 2,2-dimethylpropanoate
CID 71618874
4-hydroxy-2,2-dimethyl-4-(4-methylnaphthalen-1-yl)butanoic acid
CID 65297898
[(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate
CID 86649875
methyl (2R)-2-(4-methylnaphthalen-1-yl)propanoate
CID 102595202
[(2-chlorophenyl)-phenylmethyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate
CID 102381389
[tert-butyl(dimethyl)silyl] (2R)-2-(4-methylnaphthalen-1-yl)propanoate
CID 102595204
dinaphthalen-1-ylmethyl (2R)-2-(4-tert-butylphenyl)-2-fluoropropanoate
CID 102204034
[naphthalen-1-yl(phenyl)methyl] disulfanylformate
CID 163815998
benzhydryl 2,2,2-triphenylacetate
CID 126186590
ethyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate
CID 171228563
methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate
CID 171242625

Frequently Asked Questions

What is the IUPAC name of [[2-[2,2-dimethylpropanoyloxy-(4-methylnaphthalen-1-yl)methyl]phenyl]-phenylmethyl] 2,2-dimethylpropanoate?
The IUPAC name of [[2-[2,2-dimethylpropanoyloxy-(4-methylnaphthalen-1-yl)methyl]phenyl]-phenylmethyl] 2,2-dimethylpropanoate (CID 71618871) is [[2-[2,2-dimethylpropanoyloxy-(4-methylnaphthalen-1-yl)methyl]phenyl]-phenylmethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [[2-[2,2-dimethylpropanoyloxy-(4-methylnaphthalen-1-yl)methyl]phenyl]-phenylmethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [[2-[2,2-dimethylpropanoyloxy-(4-methylnaphthalen-1-yl)methyl]phenyl]-phenylmethyl] 2,2-dimethylpropanoate is Cc1ccc(C(OC(=O)C(C)(C)C)c2ccccc2C(OC(=O)C(C)(C)C)c2ccccc2)c2ccccc12.
What is the InChIKey of [[2-[2,2-dimethylpropanoyloxy-(4-methylnaphthalen-1-yl)methyl]phenyl]-phenylmethyl] 2,2-dimethylpropanoate?
The InChIKey is DZAWWBFCPIZWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38O4/c1-23-21-22-29(26-18-12-11-17-25(23)26)31(39-33(37)35(5,6)7)28-20-14-13-19-27(28)30(24-15-9-8-10-16-24)38-32(36)34(2,3)4/h8-22,30-31H,1-7H3.
What are the key properties of [[2-[2,2-dimethylpropanoyloxy-(4-methylnaphthalen-1-yl)methyl]phenyl]-phenylmethyl] 2,2-dimethylpropanoate?
[[2-[2,2-dimethylpropanoyloxy-(4-methylnaphthalen-1-yl)methyl]phenyl]-phenylmethyl] 2,2-dimethylpropanoate has a molecular weight of 522.69 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[2,2-dimethylpropanoyloxy-(4-methylnaphthalen-1-yl)methyl]phenyl]-phenylmethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 71618871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).