(3E)-3-[(4-cyclohexyl-3-fluorophenyl)methylidene]chromen-4-one

C22H21FO2 — CID 139083777

IUPAC(3E)-3-[(4-cyclohexyl-3-fluorophenyl)methylidene]chromen-4-one
SMILESO=C1/C(=C/c2ccc(C3CCCCC3)c(F)c2)COc2ccccc21
InChIInChI=1S/C22H21FO2/c23-20-13-15(10-11-18(20)16-6-2-1-3-7-16)12-17-14-25-21-9-5-4-8-19(21)22(17)24/h4-5,8-13,16H,1-3,6-7,14H2/b17-12+
InChIKeyARXTZDSVRFOVPS-SFQUDFHCSA-N
MW336.41 g/mol
LogP5.53
Rot. Bonds2

About (3E)-3-[(4-cyclohexyl-3-fluorophenyl)methylidene]chromen-4-one

(3E)-3-[(4-cyclohexyl-3-fluorophenyl)methylidene]chromen-4-one (PubChem CID 139083777) has the molecular formula C22H21FO2 and a molecular weight of 336.41 g/mol. Its IUPAC name is (3E)-3-[(4-cyclohexyl-3-fluorophenyl)methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-3-[(4-cyclohexyl-3-fluorophenyl)methylidene]chromen-4-one
PubChem CID139083777
Molecular FormulaC22H21FO2
Molecular Weight336.41 g/mol
Exact Mass336.15
IUPAC Name(3E)-3-[(4-cyclohexyl-3-fluorophenyl)methylidene]chromen-4-one
SMILESO=C1/C(=C/c2ccc(C3CCCCC3)c(F)c2)COc2ccccc21
InChIInChI=1S/C22H21FO2/c23-20-13-15(10-11-18(20)16-6-2-1-3-7-16)12-17-14-25-21-9-5-4-8-19(21)22(17)24/h4-5,8-13,16H,1-3,6-7,14H2/b17-12+
InChIKeyARXTZDSVRFOVPS-SFQUDFHCSA-N
XLogP5.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.41
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluorophenyl)methylidene]chromen-4-one
CID 901865
(3Z)-3-[(3-methylphenyl)methylidene]chromen-4-one
CID 2623286
3-[(4-bromophenyl)methylidene]chromen-4-one
CID 915612
(3E)-3-(cyclohexylmethylidene)chromen-4-one
CID 135076028
3-[[4-(trifluoromethyl)phenyl]methylidene]chromen-4-one
CID 2733028
(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]chromen-4-one
CID 2444531
3-[(4-phenoxyphenyl)methylidene]chromen-4-one
CID 4029259
(3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one
CID 8861986
N-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenyl]acetamide
CID 17391461
(7E)-7-[(3-fluorophenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one
CID 60602379
(3E)-3-(piperidin-1-ylmethylidene)chromen-4-one
CID 12626428
(3E)-3-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylidene]chromen-4-one
CID 2439174

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-cyclohexyl-3-fluorophenyl)methylidene]chromen-4-one?
The IUPAC name of (3E)-3-[(4-cyclohexyl-3-fluorophenyl)methylidene]chromen-4-one (CID 139083777) is (3E)-3-[(4-cyclohexyl-3-fluorophenyl)methylidene]chromen-4-one.
What is the SMILES notation for (3E)-3-[(4-cyclohexyl-3-fluorophenyl)methylidene]chromen-4-one?
The canonical SMILES for (3E)-3-[(4-cyclohexyl-3-fluorophenyl)methylidene]chromen-4-one is O=C1/C(=C/c2ccc(C3CCCCC3)c(F)c2)COc2ccccc21.
What is the InChIKey of (3E)-3-[(4-cyclohexyl-3-fluorophenyl)methylidene]chromen-4-one?
The InChIKey is ARXTZDSVRFOVPS-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H21FO2/c23-20-13-15(10-11-18(20)16-6-2-1-3-7-16)12-17-14-25-21-9-5-4-8-19(21)22(17)24/h4-5,8-13,16H,1-3,6-7,14H2/b17-12+.
What are the key properties of (3E)-3-[(4-cyclohexyl-3-fluorophenyl)methylidene]chromen-4-one?
(3E)-3-[(4-cyclohexyl-3-fluorophenyl)methylidene]chromen-4-one has a molecular weight of 336.41 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-cyclohexyl-3-fluorophenyl)methylidene]chromen-4-one is sourced from PubChem (CID 139083777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).