2-methylidene-1-propan-2-yl-1H-benzo[f]chromen-3-one

C17H16O2 — CID 70690575

IUPAC2-methylidene-1-propan-2-yl-1H-benzo[f]chromen-3-one
SMILESC=C1C(=O)Oc2ccc3ccccc3c2C1C(C)C
InChIInChI=1S/C17H16O2/c1-10(2)15-11(3)17(18)19-14-9-8-12-6-4-5-7-13(12)16(14)15/h4-10,15H,3H2,1-2H3
InChIKeyFJIVOWIQAHKNEE-UHFFFAOYSA-N
MW252.31 g/mol
LogP4.05
Rot. Bonds1

About 2-methylidene-1-propan-2-yl-1H-benzo[f]chromen-3-one

2-methylidene-1-propan-2-yl-1H-benzo[f]chromen-3-one (PubChem CID 70690575) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-methylidene-1-propan-2-yl-1H-benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-methylidene-1-propan-2-yl-1H-benzo[f]chromen-3-one
PubChem CID70690575
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name2-methylidene-1-propan-2-yl-1H-benzo[f]chromen-3-one
SMILESC=C1C(=O)Oc2ccc3ccccc3c2C1C(C)C
InChIInChI=1S/C17H16O2/c1-10(2)15-11(3)17(18)19-14-9-8-12-6-4-5-7-13(12)16(14)15/h4-10,15H,3H2,1-2H3
InChIKeyFJIVOWIQAHKNEE-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-3-amino-1-propan-2-yl-1H-benzo[f]chromene-2-carbonitrile
CID 124672186
1-ethyl-2-methylidene-1H-benzo[e][1]benzofuran
CID 132583813
(1S)-1-[(1R)-3-oxo-1,2-dihydrobenzo[f][1,3]benzoxazin-1-yl]-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one
CID 102487535
13-propan-2-yl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 102516604
1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3]benzoxazin-3-one
CID 101367290
14-propan-2-yl-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 130249976
1-(2-chlorophenyl)-2-methylidene-1H-benzo[e][1]benzofuran
CID 132583807
(2Z)-1-dimethoxyphosphoryl-2-(1-hydroxyethylidene)-1H-benzo[f]chromen-3-one
CID 100994273
(2S,10S)-10-phenyl-9,13-dioxa-11-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-12-one
CID 101424252
(1R,2S,16S,21S)-13,24-dioxa-15,22-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-3(12),4,6,8,10,25(34),26,28,30,32-decaene-14,23-dione
CID 132545903
13-(4-bromophenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaene-10,11-dione
CID 122205322
2-methylidene-1-[4-(trifluoromethyl)phenyl]-1H-benzo[e][1]benzofuran
CID 132583802

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-1-propan-2-yl-1H-benzo[f]chromen-3-one?
The IUPAC name of 2-methylidene-1-propan-2-yl-1H-benzo[f]chromen-3-one (CID 70690575) is 2-methylidene-1-propan-2-yl-1H-benzo[f]chromen-3-one.
What is the SMILES notation for 2-methylidene-1-propan-2-yl-1H-benzo[f]chromen-3-one?
The canonical SMILES for 2-methylidene-1-propan-2-yl-1H-benzo[f]chromen-3-one is C=C1C(=O)Oc2ccc3ccccc3c2C1C(C)C.
What is the InChIKey of 2-methylidene-1-propan-2-yl-1H-benzo[f]chromen-3-one?
The InChIKey is FJIVOWIQAHKNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-10(2)15-11(3)17(18)19-14-9-8-12-6-4-5-7-13(12)16(14)15/h4-10,15H,3H2,1-2H3.
What are the key properties of 2-methylidene-1-propan-2-yl-1H-benzo[f]chromen-3-one?
2-methylidene-1-propan-2-yl-1H-benzo[f]chromen-3-one has a molecular weight of 252.31 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-1-propan-2-yl-1H-benzo[f]chromen-3-one is sourced from PubChem (CID 70690575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).