7-methyl-7-phenylmethoxy-4-(1-phenyl-3-phenylmethoxypropan-2-yl)oxycyclohepta-2,4-dien-1-one

C31H32O4 — CID 156729022

IUPAC7-methyl-7-phenylmethoxy-4-(1-phenyl-3-phenylmethoxypropan-2-yl)oxycyclohepta-2,4-dien-1-one
SMILESCC1(OCc2ccccc2)CC=C(OC(COCc2ccccc2)Cc2ccccc2)C=CC1=O
InChIInChI=1S/C31H32O4/c1-31(34-23-27-15-9-4-10-16-27)20-19-28(17-18-30(31)32)35-29(21-25-11-5-2-6-12-25)24-33-22-26-13-7-3-8-14-26/h2-19,29H,20-24H2,1H3
InChIKeyXMNWWSYWOLOSGZ-UHFFFAOYSA-N
MW468.59 g/mol
LogP6.22
Rot. Bonds11

About 7-methyl-7-phenylmethoxy-4-(1-phenyl-3-phenylmethoxypropan-2-yl)oxycyclohepta-2,4-dien-1-one

7-methyl-7-phenylmethoxy-4-(1-phenyl-3-phenylmethoxypropan-2-yl)oxycyclohepta-2,4-dien-1-one (PubChem CID 156729022) has the molecular formula C31H32O4 and a molecular weight of 468.59 g/mol. Its IUPAC name is 7-methyl-7-phenylmethoxy-4-(1-phenyl-3-phenylmethoxypropan-2-yl)oxycyclohepta-2,4-dien-1-one.

Molecular Properties

Compound Name7-methyl-7-phenylmethoxy-4-(1-phenyl-3-phenylmethoxypropan-2-yl)oxycyclohepta-2,4-dien-1-one
PubChem CID156729022
Molecular FormulaC31H32O4
Molecular Weight468.59 g/mol
Exact Mass468.23
IUPAC Name7-methyl-7-phenylmethoxy-4-(1-phenyl-3-phenylmethoxypropan-2-yl)oxycyclohepta-2,4-dien-1-one
SMILESCC1(OCc2ccccc2)CC=C(OC(COCc2ccccc2)Cc2ccccc2)C=CC1=O
InChIInChI=1S/C31H32O4/c1-31(34-23-27-15-9-4-10-16-27)20-19-28(17-18-30(31)32)35-29(21-25-11-5-2-6-12-25)24-33-22-26-13-7-3-8-14-26/h2-19,29H,20-24H2,1H3
InChIKeyXMNWWSYWOLOSGZ-UHFFFAOYSA-N
XLogP6.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-benzyl-3-phenylmethoxypropoxy)methylbenzene
CID 139384668
[(2R,4S)-1,5-bis(phenylmethoxy)-4-trimethylsilyloxypentan-2-yl]oxy-trimethylsilane
CID 134878735
(2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene
CID 12994155
(2S)-2-phenoxy-3-phenylmethoxypropan-1-ol
CID 22831407
2-ethoxy-3-phenylmethoxypropan-1-amine
CID 63069675
1-phenyl-3-phenylmethoxypropan-2-amine
CID 12815227
1,3-bis(phenylmethoxy)propan-2-yl propanoate
CID 172575065
2-fluorobutoxymethylbenzene
CID 121368179
[1-[2,3-bis(phenylmethoxy)propoxymethoxy]-3-phenylmethoxypropan-2-yl]oxymethylbenzene
CID 57272060
1,3-diphenylpropan-2-yloxybenzene
CID 54221058
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
2,3-difluoropropoxymethylbenzene
CID 86233522

Frequently Asked Questions

What is the IUPAC name of 7-methyl-7-phenylmethoxy-4-(1-phenyl-3-phenylmethoxypropan-2-yl)oxycyclohepta-2,4-dien-1-one?
The IUPAC name of 7-methyl-7-phenylmethoxy-4-(1-phenyl-3-phenylmethoxypropan-2-yl)oxycyclohepta-2,4-dien-1-one (CID 156729022) is 7-methyl-7-phenylmethoxy-4-(1-phenyl-3-phenylmethoxypropan-2-yl)oxycyclohepta-2,4-dien-1-one.
What is the SMILES notation for 7-methyl-7-phenylmethoxy-4-(1-phenyl-3-phenylmethoxypropan-2-yl)oxycyclohepta-2,4-dien-1-one?
The canonical SMILES for 7-methyl-7-phenylmethoxy-4-(1-phenyl-3-phenylmethoxypropan-2-yl)oxycyclohepta-2,4-dien-1-one is CC1(OCc2ccccc2)CC=C(OC(COCc2ccccc2)Cc2ccccc2)C=CC1=O.
What is the InChIKey of 7-methyl-7-phenylmethoxy-4-(1-phenyl-3-phenylmethoxypropan-2-yl)oxycyclohepta-2,4-dien-1-one?
The InChIKey is XMNWWSYWOLOSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O4/c1-31(34-23-27-15-9-4-10-16-27)20-19-28(17-18-30(31)32)35-29(21-25-11-5-2-6-12-25)24-33-22-26-13-7-3-8-14-26/h2-19,29H,20-24H2,1H3.
What are the key properties of 7-methyl-7-phenylmethoxy-4-(1-phenyl-3-phenylmethoxypropan-2-yl)oxycyclohepta-2,4-dien-1-one?
7-methyl-7-phenylmethoxy-4-(1-phenyl-3-phenylmethoxypropan-2-yl)oxycyclohepta-2,4-dien-1-one has a molecular weight of 468.59 g/mol, XLogP of 6.22, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-7-phenylmethoxy-4-(1-phenyl-3-phenylmethoxypropan-2-yl)oxycyclohepta-2,4-dien-1-one is sourced from PubChem (CID 156729022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).