2,2-bis(3-fluoro-4-methoxyphenyl)-5-(3-methylpentan-3-yl)benzo[h]chromene

C33H32F2O3 — CID 54468711

IUPAC2,2-bis(3-fluoro-4-methoxyphenyl)-5-(3-methylpentan-3-yl)benzo[h]chromene
SMILESCCC(C)(CC)c1cc2ccccc2c2c1C=CC(c1ccc(OC)c(F)c1)(c1ccc(OC)c(F)c1)O2
InChIInChI=1S/C33H32F2O3/c1-6-32(3,7-2)26-18-21-10-8-9-11-24(21)31-25(26)16-17-33(38-31,22-12-14-29(36-4)27(34)19-22)23-13-15-30(37-5)28(35)20-23/h8-20H,6-7H2,1-5H3
InChIKeyXGUAAANJJPPSJQ-UHFFFAOYSA-N
MW514.61 g/mol
LogP8.56
Rot. Bonds7

About 2,2-bis(3-fluoro-4-methoxyphenyl)-5-(3-methylpentan-3-yl)benzo[h]chromene

2,2-bis(3-fluoro-4-methoxyphenyl)-5-(3-methylpentan-3-yl)benzo[h]chromene (PubChem CID 54468711) has the molecular formula C33H32F2O3 and a molecular weight of 514.61 g/mol. Its IUPAC name is 2,2-bis(3-fluoro-4-methoxyphenyl)-5-(3-methylpentan-3-yl)benzo[h]chromene.

Molecular Properties

Compound Name2,2-bis(3-fluoro-4-methoxyphenyl)-5-(3-methylpentan-3-yl)benzo[h]chromene
PubChem CID54468711
Molecular FormulaC33H32F2O3
Molecular Weight514.61 g/mol
Exact Mass514.23
IUPAC Name2,2-bis(3-fluoro-4-methoxyphenyl)-5-(3-methylpentan-3-yl)benzo[h]chromene
SMILESCCC(C)(CC)c1cc2ccccc2c2c1C=CC(c1ccc(OC)c(F)c1)(c1ccc(OC)c(F)c1)O2
InChIInChI=1S/C33H32F2O3/c1-6-32(3,7-2)26-18-21-10-8-9-11-24(21)31-25(26)16-17-33(38-31,22-12-14-29(36-4)27(34)19-22)23-13-15-30(37-5)28(35)20-23/h8-20H,6-7H2,1-5H3
InChIKeyXGUAAANJJPPSJQ-UHFFFAOYSA-N
XLogP8.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2'-Dimethoxy-1,1'-binaphthyl
CID 235616
2-Methoxy-1-[(2-methoxynaphthalen-1-yl)methyl]naphthalene
CID 96091
2,8-Dimethylnaphtho[3,2,1-kl]xanthene
CID 5052385
3H-Naphtho[2,1-b]pyran, 3,3-diphenyl-
CID 3104870
14-propyl-14H-dibenzo[a,j]xanthene
CID 277509
1,1,1-Trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-((2-methylnaphthalen-1-yl)methyl)pentan-2-ol
CID 10127269
1,1,1-Trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(naphthalen-2-ylmethyl)pentan-2-ol
CID 10194607
1,1,1-Trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-((4-methylnaphthalen-1-yl)methyl)pentan-2-ol
CID 10216697
1,1,1-Trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(naphthalen-1-ylmethyl)pentan-2-ol
CID 10287863
4-Methoxy-4-[2-methyl-3-(naphthalen-2-ylmethoxy)-phenyl]-tetrahydro-pyran
CID 14985900
Isoplagiochin D Tetramethyl Ether
CID 11225392
2-Naphthalenol, 1-((2-methoxy-1-naphthalenyl)methyl)-
CID 97475

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3-fluoro-4-methoxyphenyl)-5-(3-methylpentan-3-yl)benzo[h]chromene?
The IUPAC name of 2,2-bis(3-fluoro-4-methoxyphenyl)-5-(3-methylpentan-3-yl)benzo[h]chromene (CID 54468711) is 2,2-bis(3-fluoro-4-methoxyphenyl)-5-(3-methylpentan-3-yl)benzo[h]chromene.
What is the SMILES notation for 2,2-bis(3-fluoro-4-methoxyphenyl)-5-(3-methylpentan-3-yl)benzo[h]chromene?
The canonical SMILES for 2,2-bis(3-fluoro-4-methoxyphenyl)-5-(3-methylpentan-3-yl)benzo[h]chromene is CCC(C)(CC)c1cc2ccccc2c2c1C=CC(c1ccc(OC)c(F)c1)(c1ccc(OC)c(F)c1)O2.
What is the InChIKey of 2,2-bis(3-fluoro-4-methoxyphenyl)-5-(3-methylpentan-3-yl)benzo[h]chromene?
The InChIKey is XGUAAANJJPPSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2O3/c1-6-32(3,7-2)26-18-21-10-8-9-11-24(21)31-25(26)16-17-33(38-31,22-12-14-29(36-4)27(34)19-22)23-13-15-30(37-5)28(35)20-23/h8-20H,6-7H2,1-5H3.
What are the key properties of 2,2-bis(3-fluoro-4-methoxyphenyl)-5-(3-methylpentan-3-yl)benzo[h]chromene?
2,2-bis(3-fluoro-4-methoxyphenyl)-5-(3-methylpentan-3-yl)benzo[h]chromene has a molecular weight of 514.61 g/mol, XLogP of 8.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3-fluoro-4-methoxyphenyl)-5-(3-methylpentan-3-yl)benzo[h]chromene is sourced from PubChem (CID 54468711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).