9H-fluoren-1-yl prop-2-enoate;oxepan-2-one

C22H22O4 — CID 158528257

IUPAC9H-fluoren-1-yl prop-2-enoate;oxepan-2-one
SMILESC=CC(=O)Oc1cccc2c1Cc1ccccc1-2.O=C1CCCCCO1
InChIInChI=1S/C16H12O2.C6H10O2/c1-2-16(17)18-15-9-5-8-13-12-7-4-3-6-11(12)10-14(13)15;7-6-4-2-1-3-5-8-6/h2-9H,1,10H2;1-5H2
InChIKeyHNAYOGHNGYBNJN-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.45
Rot. Bonds2

About 9H-fluoren-1-yl prop-2-enoate;oxepan-2-one

9H-fluoren-1-yl prop-2-enoate;oxepan-2-one (PubChem CID 158528257) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is 9H-fluoren-1-yl prop-2-enoate;oxepan-2-one.

Molecular Properties

Compound Name9H-fluoren-1-yl prop-2-enoate;oxepan-2-one
PubChem CID158528257
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name9H-fluoren-1-yl prop-2-enoate;oxepan-2-one
SMILESC=CC(=O)Oc1cccc2c1Cc1ccccc1-2.O=C1CCCCCO1
InChIInChI=1S/C16H12O2.C6H10O2/c1-2-16(17)18-15-9-5-8-13-12-7-4-3-6-11(12)10-14(13)15;7-6-4-2-1-3-5-8-6/h2-9H,1,10H2;1-5H2
InChIKeyHNAYOGHNGYBNJN-UHFFFAOYSA-N
XLogP4.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(1-prop-2-enoyloxy-9H-fluoren-2-yl) prop-2-enoate
CID 135397828
[1-(2-methoxyphenyl)-9H-fluoren-2-yl] prop-2-enoate
CID 174954088
9H-fluoren-1-yl carbonochloridate
CID 57317054
9H-fluoren-1-yl 4-hydroxybenzoate
CID 153455636
bis(9H-fluoren-1-yl) (2R,3R)-2,3-dihydroxybutanedioate
CID 101363551
oxepan-2-one;styrene
CID 129313990
1-(9H-fluoren-1-yloxymethoxyphosphanyl)prop-2-en-1-one
CID 151239971
acetic acid;1-(9H-fluoren-1-yloxy)-9H-fluorene
CID 162313144
[2-[2-(dimethylamino)ethyl]-9H-fluoren-1-yl] prop-2-enoate
CID 151882204
1-(9H-fluoren-1-yl)prop-2-en-1-one;styrene
CID 162095077
9H-fluoren-1-yl 2,3,3-tris(9H-fluoren-1-yl)prop-2-enoate
CID 150920620
9H-fluoren-1-yl acetate;propane-1,2-diol
CID 159192832

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-1-yl prop-2-enoate;oxepan-2-one?
The IUPAC name of 9H-fluoren-1-yl prop-2-enoate;oxepan-2-one (CID 158528257) is 9H-fluoren-1-yl prop-2-enoate;oxepan-2-one.
What is the SMILES notation for 9H-fluoren-1-yl prop-2-enoate;oxepan-2-one?
The canonical SMILES for 9H-fluoren-1-yl prop-2-enoate;oxepan-2-one is C=CC(=O)Oc1cccc2c1Cc1ccccc1-2.O=C1CCCCCO1.
What is the InChIKey of 9H-fluoren-1-yl prop-2-enoate;oxepan-2-one?
The InChIKey is HNAYOGHNGYBNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2.C6H10O2/c1-2-16(17)18-15-9-5-8-13-12-7-4-3-6-11(12)10-14(13)15;7-6-4-2-1-3-5-8-6/h2-9H,1,10H2;1-5H2.
What are the key properties of 9H-fluoren-1-yl prop-2-enoate;oxepan-2-one?
9H-fluoren-1-yl prop-2-enoate;oxepan-2-one has a molecular weight of 350.41 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-1-yl prop-2-enoate;oxepan-2-one is sourced from PubChem (CID 158528257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).