7-(4-bromobutoxy)-4-methyl-3,4-dihydrochromen-2-one

C14H17BrO3 — CID 155667336

IUPAC7-(4-bromobutoxy)-4-methyl-3,4-dihydrochromen-2-one
SMILESCC1CC(=O)Oc2cc(OCCCCBr)ccc21
InChIInChI=1S/C14H17BrO3/c1-10-8-14(16)18-13-9-11(4-5-12(10)13)17-7-3-2-6-15/h4-5,9-10H,2-3,6-8H2,1H3
InChIKeyDTLGDWLXHKTDCZ-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.65
Rot. Bonds5

About 7-(4-bromobutoxy)-4-methyl-3,4-dihydrochromen-2-one

7-(4-bromobutoxy)-4-methyl-3,4-dihydrochromen-2-one (PubChem CID 155667336) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 7-(4-bromobutoxy)-4-methyl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name7-(4-bromobutoxy)-4-methyl-3,4-dihydrochromen-2-one
PubChem CID155667336
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name7-(4-bromobutoxy)-4-methyl-3,4-dihydrochromen-2-one
SMILESCC1CC(=O)Oc2cc(OCCCCBr)ccc21
InChIInChI=1S/C14H17BrO3/c1-10-8-14(16)18-13-9-11(4-5-12(10)13)17-7-3-2-6-15/h4-5,9-10H,2-3,6-8H2,1H3
InChIKeyDTLGDWLXHKTDCZ-UHFFFAOYSA-N
XLogP3.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[ethyl(methyl)amino]-4-methyl-3,4-dihydrochromen-2-one
CID 175219385
7-[[4-[(5-methoxy-1-benzofuran-2-yl)methoxy]phenyl]methoxy]-4-methyl-3,4-dihydrochromen-2-one
CID 141283555
7-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methyl-3,4-dihydrochromen-2-one
CID 59967030
(4S)-4-(2,5-dipropoxyphenyl)-7-methoxy-3,4-dihydrochromen-2-one
CID 134834405
4-methyl-7-pentoxy-3,4-dihydro-1H-naphthalen-2-one
CID 158325360
7-[ethyl(propan-2-yl)amino]-4-methyl-3,4-dihydrochromen-2-one
CID 163208936
2-[(4-methyl-2-oxo-3,4-dihydrochromen-7-yl)amino]acetonitrile
CID 163209070
7-[ethyl(2-fluoroethyl)amino]-4-methyl-3,4-dihydrochromen-2-one
CID 163209113
7-(4-chlorobutoxy)-4-methyl-3,4-dihydro-1H-quinolin-2-one;tribromoborane
CID 157286478
1,3-bis(10-bromodecoxy)benzene
CID 11800753
3-methyl-6-propoxy-2,3-dihydroinden-1-one
CID 63820814
2-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
CID 20987087

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromobutoxy)-4-methyl-3,4-dihydrochromen-2-one?
The IUPAC name of 7-(4-bromobutoxy)-4-methyl-3,4-dihydrochromen-2-one (CID 155667336) is 7-(4-bromobutoxy)-4-methyl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 7-(4-bromobutoxy)-4-methyl-3,4-dihydrochromen-2-one?
The canonical SMILES for 7-(4-bromobutoxy)-4-methyl-3,4-dihydrochromen-2-one is CC1CC(=O)Oc2cc(OCCCCBr)ccc21.
What is the InChIKey of 7-(4-bromobutoxy)-4-methyl-3,4-dihydrochromen-2-one?
The InChIKey is DTLGDWLXHKTDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-10-8-14(16)18-13-9-11(4-5-12(10)13)17-7-3-2-6-15/h4-5,9-10H,2-3,6-8H2,1H3.
What are the key properties of 7-(4-bromobutoxy)-4-methyl-3,4-dihydrochromen-2-one?
7-(4-bromobutoxy)-4-methyl-3,4-dihydrochromen-2-one has a molecular weight of 313.19 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromobutoxy)-4-methyl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 155667336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).