7-methyl-1-[(5E,7E)-4-phenylmethoxy-9,10-dihydrobenzo[8]annulen-5-yl]-4-propan-2-yloctane-1,2-dione

C31H38O3 — CID 177020133

IUPAC7-methyl-1-[(5E,7E)-4-phenylmethoxy-9,10-dihydrobenzo[8]annulen-5-yl]-4-propan-2-yloctane-1,2-dione
SMILESCC(C)CCC(CC(=O)C(=O)/C1=C/C=C\CCc2cccc(OCc3ccccc3)c21)C(C)C
InChIInChI=1S/C31H38O3/c1-22(2)18-19-26(23(3)4)20-28(32)31(33)27-16-10-6-9-14-25-15-11-17-29(30(25)27)34-21-24-12-7-5-8-13-24/h5-8,10-13,15-17,22-23,26H,9,14,18-21H2,1-4H3/b10-6-,27-16+
InChIKeyXEPSHEBWCVXCKD-BDLNAQAPSA-N
MW458.64 g/mol
LogP7.39
Rot. Bonds11

About 7-methyl-1-[(5E,7E)-4-phenylmethoxy-9,10-dihydrobenzo[8]annulen-5-yl]-4-propan-2-yloctane-1,2-dione

7-methyl-1-[(5E,7E)-4-phenylmethoxy-9,10-dihydrobenzo[8]annulen-5-yl]-4-propan-2-yloctane-1,2-dione (PubChem CID 177020133) has the molecular formula C31H38O3 and a molecular weight of 458.64 g/mol. Its IUPAC name is 7-methyl-1-[(5E,7E)-4-phenylmethoxy-9,10-dihydrobenzo[8]annulen-5-yl]-4-propan-2-yloctane-1,2-dione.

Molecular Properties

Compound Name7-methyl-1-[(5E,7E)-4-phenylmethoxy-9,10-dihydrobenzo[8]annulen-5-yl]-4-propan-2-yloctane-1,2-dione
PubChem CID177020133
Molecular FormulaC31H38O3
Molecular Weight458.64 g/mol
Exact Mass458.28
IUPAC Name7-methyl-1-[(5E,7E)-4-phenylmethoxy-9,10-dihydrobenzo[8]annulen-5-yl]-4-propan-2-yloctane-1,2-dione
SMILESCC(C)CCC(CC(=O)C(=O)/C1=C/C=C\CCc2cccc(OCc3ccccc3)c21)C(C)C
InChIInChI=1S/C31H38O3/c1-22(2)18-19-26(23(3)4)20-28(32)31(33)27-16-10-6-9-14-25-15-11-17-29(30(25)27)34-21-24-12-7-5-8-13-24/h5-8,10-13,15-17,22-23,26H,9,14,18-21H2,1-4H3/b10-6-,27-16+
InChIKeyXEPSHEBWCVXCKD-BDLNAQAPSA-N
XLogP7.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 7-methyl-1-[(5E,7E)-4-phenylmethoxy-9,10-dihydrobenzo[8]annulen-5-yl]-4-propan-2-yloctane-1,2-dione with MolForge

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Related Compounds

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CID 174811177
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CID 54327103
1-(4-methoxy-3-phenylmethoxyphenyl)-4-methylpentan-1-one
CID 19049285
(1S)-1-(2-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 71758033
1-methyl-2-phenyl-3-phenylmethoxybenzene
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CID 10824589
3-methylbutyl 2-(4-phenylmethoxyindol-1-yl)acetate
CID 84573126
1-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-phenylmethoxyphenyl)ethanone
CID 138381944
[acetyloxy-[2-[(1S)-1-methoxyethyl]-6-phenylmethoxyphenyl]-λ3-iodanyl] acetate
CID 10743527
(E)-3-cyclopenta-1,3-dien-1-yl-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 6139864
2-(2-methyl-6-phenylmethoxyphenyl)acetic acid
CID 14519888

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-[(5E,7E)-4-phenylmethoxy-9,10-dihydrobenzo[8]annulen-5-yl]-4-propan-2-yloctane-1,2-dione?
The IUPAC name of 7-methyl-1-[(5E,7E)-4-phenylmethoxy-9,10-dihydrobenzo[8]annulen-5-yl]-4-propan-2-yloctane-1,2-dione (CID 177020133) is 7-methyl-1-[(5E,7E)-4-phenylmethoxy-9,10-dihydrobenzo[8]annulen-5-yl]-4-propan-2-yloctane-1,2-dione.
What is the SMILES notation for 7-methyl-1-[(5E,7E)-4-phenylmethoxy-9,10-dihydrobenzo[8]annulen-5-yl]-4-propan-2-yloctane-1,2-dione?
The canonical SMILES for 7-methyl-1-[(5E,7E)-4-phenylmethoxy-9,10-dihydrobenzo[8]annulen-5-yl]-4-propan-2-yloctane-1,2-dione is CC(C)CCC(CC(=O)C(=O)/C1=C/C=C\CCc2cccc(OCc3ccccc3)c21)C(C)C.
What is the InChIKey of 7-methyl-1-[(5E,7E)-4-phenylmethoxy-9,10-dihydrobenzo[8]annulen-5-yl]-4-propan-2-yloctane-1,2-dione?
The InChIKey is XEPSHEBWCVXCKD-BDLNAQAPSA-N. The full InChI is InChI=1S/C31H38O3/c1-22(2)18-19-26(23(3)4)20-28(32)31(33)27-16-10-6-9-14-25-15-11-17-29(30(25)27)34-21-24-12-7-5-8-13-24/h5-8,10-13,15-17,22-23,26H,9,14,18-21H2,1-4H3/b10-6-,27-16+.
What are the key properties of 7-methyl-1-[(5E,7E)-4-phenylmethoxy-9,10-dihydrobenzo[8]annulen-5-yl]-4-propan-2-yloctane-1,2-dione?
7-methyl-1-[(5E,7E)-4-phenylmethoxy-9,10-dihydrobenzo[8]annulen-5-yl]-4-propan-2-yloctane-1,2-dione has a molecular weight of 458.64 g/mol, XLogP of 7.39, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-[(5E,7E)-4-phenylmethoxy-9,10-dihydrobenzo[8]annulen-5-yl]-4-propan-2-yloctane-1,2-dione is sourced from PubChem (CID 177020133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).