[3-[5-(4-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7-oxo-9,10-dihydro-8H-benzo[c]chromen-1-yl] acetate

C29H33FO4 — CID 54551347

IUPAC[3-[5-(4-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7-oxo-9,10-dihydro-8H-benzo[c]chromen-1-yl] acetate
SMILESCC(=O)Oc1cc(C(C)CCCc2ccc(F)cc2)cc2c1C1=C(C(=O)CC(C)C1)C(C)(C)O2
InChIInChI=1S/C29H33FO4/c1-17-13-23-27-25(33-19(3)31)15-21(16-26(27)34-29(4,5)28(23)24(32)14-17)18(2)7-6-8-20-9-11-22(30)12-10-20/h9-12,15-18H,6-8,13-14H2,1-5H3
InChIKeyZKCPXMAHTMKUAW-UHFFFAOYSA-N
MW464.58 g/mol
LogP6.80
Rot. Bonds6

About [3-[5-(4-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7-oxo-9,10-dihydro-8H-benzo[c]chromen-1-yl] acetate

[3-[5-(4-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7-oxo-9,10-dihydro-8H-benzo[c]chromen-1-yl] acetate (PubChem CID 54551347) has the molecular formula C29H33FO4 and a molecular weight of 464.58 g/mol. Its IUPAC name is [3-[5-(4-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7-oxo-9,10-dihydro-8H-benzo[c]chromen-1-yl] acetate.

Molecular Properties

Compound Name[3-[5-(4-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7-oxo-9,10-dihydro-8H-benzo[c]chromen-1-yl] acetate
PubChem CID54551347
Molecular FormulaC29H33FO4
Molecular Weight464.58 g/mol
Exact Mass464.24
IUPAC Name[3-[5-(4-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7-oxo-9,10-dihydro-8H-benzo[c]chromen-1-yl] acetate
SMILESCC(=O)Oc1cc(C(C)CCCc2ccc(F)cc2)cc2c1C1=C(C(=O)CC(C)C1)C(C)(C)O2
InChIInChI=1S/C29H33FO4/c1-17-13-23-27-25(33-19(3)31)15-21(16-26(27)34-29(4,5)28(23)24(32)14-17)18(2)7-6-8-20-9-11-22(30)12-10-20/h9-12,15-18H,6-8,13-14H2,1-5H3
InChIKeyZKCPXMAHTMKUAW-UHFFFAOYSA-N
XLogP6.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.58
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[5-(4-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7-oxo-9,10-dihydro-8H-benzo[c]chromen-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl] 4-morpholin-4-ylbutanoate;hydrochloride
CID 21439282
[4-(1-hydroxypropan-2-yl)-2-methyl-7-(5-phenylpentan-2-yl)-3,4-dihydro-2H-chromen-5-yl] acetate
CID 19848760
[(9R)-6,6,9-trimethyl-3-[(2S)-nonan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(diethylamino)butanoate
CID 76965071
3-[5-(4-fluorophenyl)pentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 21409753
[4,4-dimethyl-7-(5-phenylpentan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-morpholin-4-ylbutanoate;hydrochloride
CID 21409756
8-[4-(4-fluorophenyl)butan-2-yl]-5,5-dimethyl-1,2,3,4-tetrahydrochromeno[4,3-c]pyridin-10-ol
CID 90678643
2-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5,5-dimethyl-3,4,4a,10b-tetrahydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide
CID 14983495
[8-[5-(4-fluorophenyl)pentyl]-5,5-dimethyl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate
CID 88767419
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate
CID 90473109
2-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide
CID 14983498
(5,5-dimethyl-8-tetradecylchromeno[4,3-c]pyridin-10-yl) acetate
CID 70565266
cyclobutyl-[8-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dihydroxy-5,5-dimethyl-1,3,4,4a-tetrahydrochromeno[4,3-c]pyridin-2-yl]methanone
CID 131709906

Frequently Asked Questions

What is the IUPAC name of [3-[5-(4-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7-oxo-9,10-dihydro-8H-benzo[c]chromen-1-yl] acetate?
The IUPAC name of [3-[5-(4-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7-oxo-9,10-dihydro-8H-benzo[c]chromen-1-yl] acetate (CID 54551347) is [3-[5-(4-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7-oxo-9,10-dihydro-8H-benzo[c]chromen-1-yl] acetate.
What is the SMILES notation for [3-[5-(4-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7-oxo-9,10-dihydro-8H-benzo[c]chromen-1-yl] acetate?
The canonical SMILES for [3-[5-(4-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7-oxo-9,10-dihydro-8H-benzo[c]chromen-1-yl] acetate is CC(=O)Oc1cc(C(C)CCCc2ccc(F)cc2)cc2c1C1=C(C(=O)CC(C)C1)C(C)(C)O2.
What is the InChIKey of [3-[5-(4-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7-oxo-9,10-dihydro-8H-benzo[c]chromen-1-yl] acetate?
The InChIKey is ZKCPXMAHTMKUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FO4/c1-17-13-23-27-25(33-19(3)31)15-21(16-26(27)34-29(4,5)28(23)24(32)14-17)18(2)7-6-8-20-9-11-22(30)12-10-20/h9-12,15-18H,6-8,13-14H2,1-5H3.
What are the key properties of [3-[5-(4-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7-oxo-9,10-dihydro-8H-benzo[c]chromen-1-yl] acetate?
[3-[5-(4-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7-oxo-9,10-dihydro-8H-benzo[c]chromen-1-yl] acetate has a molecular weight of 464.58 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(4-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7-oxo-9,10-dihydro-8H-benzo[c]chromen-1-yl] acetate is sourced from PubChem (CID 54551347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).