7-(3-bromopropoxy)-4-heptylchromen-2-one

C19H25BrO3 — CID 132520048

IUPAC7-(3-bromopropoxy)-4-heptylchromen-2-one
SMILESCCCCCCCc1cc(=O)oc2cc(OCCCBr)ccc12
InChIInChI=1S/C19H25BrO3/c1-2-3-4-5-6-8-15-13-19(21)23-18-14-16(9-10-17(15)18)22-12-7-11-20/h9-10,13-14H,2-8,11-12H2,1H3
InChIKeyZPQDNQMHROLBCW-UHFFFAOYSA-N
MW381.31 g/mol
LogP5.47
Rot. Bonds10

About 7-(3-bromopropoxy)-4-heptylchromen-2-one

7-(3-bromopropoxy)-4-heptylchromen-2-one (PubChem CID 132520048) has the molecular formula C19H25BrO3 and a molecular weight of 381.31 g/mol. Its IUPAC name is 7-(3-bromopropoxy)-4-heptylchromen-2-one.

Molecular Properties

Compound Name7-(3-bromopropoxy)-4-heptylchromen-2-one
PubChem CID132520048
Molecular FormulaC19H25BrO3
Molecular Weight381.31 g/mol
Exact Mass380.10
IUPAC Name7-(3-bromopropoxy)-4-heptylchromen-2-one
SMILESCCCCCCCc1cc(=O)oc2cc(OCCCBr)ccc12
InChIInChI=1S/C19H25BrO3/c1-2-3-4-5-6-8-15-13-19(21)23-18-14-16(9-10-17(15)18)22-12-7-11-20/h9-10,13-14H,2-8,11-12H2,1H3
InChIKeyZPQDNQMHROLBCW-UHFFFAOYSA-N
XLogP5.47
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.31
LogP ≤ 55.47
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': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-bromo-4-pentylchromen-2-one
CID 87859021
7-(4-decoxydecoxy)-4-(10,10,10-trifluorodecyl)chromen-2-one
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4-butyl-7-(2-methylprop-2-enoxy)chromen-2-one
CID 2183827
7-hydroxy-4-octylchromen-2-one
CID 139771377
7-amino-4-heptadecylchromen-2-one
CID 170453027
4-amino-7-butoxychromen-2-one
CID 175494716
7-(3-but-1-en-2-yloxypropoxy)-4-propylchromen-2-one
CID 88940715
butyl 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate
CID 40545622
4-ethyl-7-[2-(4-methoxyphenoxy)ethoxy]chromen-2-one
CID 7699732
4-ethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 112788238
7-[(4-bromophenyl)methoxy]-4-propylchromen-2-one
CID 22310572
7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 102053272

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromopropoxy)-4-heptylchromen-2-one?
The IUPAC name of 7-(3-bromopropoxy)-4-heptylchromen-2-one (CID 132520048) is 7-(3-bromopropoxy)-4-heptylchromen-2-one.
What is the SMILES notation for 7-(3-bromopropoxy)-4-heptylchromen-2-one?
The canonical SMILES for 7-(3-bromopropoxy)-4-heptylchromen-2-one is CCCCCCCc1cc(=O)oc2cc(OCCCBr)ccc12.
What is the InChIKey of 7-(3-bromopropoxy)-4-heptylchromen-2-one?
The InChIKey is ZPQDNQMHROLBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrO3/c1-2-3-4-5-6-8-15-13-19(21)23-18-14-16(9-10-17(15)18)22-12-7-11-20/h9-10,13-14H,2-8,11-12H2,1H3.
What are the key properties of 7-(3-bromopropoxy)-4-heptylchromen-2-one?
7-(3-bromopropoxy)-4-heptylchromen-2-one has a molecular weight of 381.31 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromopropoxy)-4-heptylchromen-2-one is sourced from PubChem (CID 132520048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).