1,5-dibromo-2,4-bis(2-phenylmethoxynaphthalen-1-yl)pentan-3-one

C39H32Br2O3 — CID 151098183

IUPAC1,5-dibromo-2,4-bis(2-phenylmethoxynaphthalen-1-yl)pentan-3-one
SMILESO=C(C(CBr)c1c(OCc2ccccc2)ccc2ccccc12)C(CBr)c1c(OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C39H32Br2O3/c40-23-33(37-31-17-9-7-15-29(31)19-21-35(37)43-25-27-11-3-1-4-12-27)39(42)34(24-41)38-32-18-10-8-16-30(32)20-22-36(38)44-26-28-13-5-2-6-14-28/h1-22,33-34H,23-26H2
InChIKeyMNOMEVXCBDSPIL-UHFFFAOYSA-N
MW708.49 g/mol
LogP10.38
Rot. Bonds12

About 1,5-dibromo-2,4-bis(2-phenylmethoxynaphthalen-1-yl)pentan-3-one

1,5-dibromo-2,4-bis(2-phenylmethoxynaphthalen-1-yl)pentan-3-one (PubChem CID 151098183) has the molecular formula C39H32Br2O3 and a molecular weight of 708.49 g/mol. Its IUPAC name is 1,5-dibromo-2,4-bis(2-phenylmethoxynaphthalen-1-yl)pentan-3-one.

Molecular Properties

Compound Name1,5-dibromo-2,4-bis(2-phenylmethoxynaphthalen-1-yl)pentan-3-one
PubChem CID151098183
Molecular FormulaC39H32Br2O3
Molecular Weight708.49 g/mol
Exact Mass706.07
IUPAC Name1,5-dibromo-2,4-bis(2-phenylmethoxynaphthalen-1-yl)pentan-3-one
SMILESO=C(C(CBr)c1c(OCc2ccccc2)ccc2ccccc12)C(CBr)c1c(OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C39H32Br2O3/c40-23-33(37-31-17-9-7-15-29(31)19-21-35(37)43-25-27-11-3-1-4-12-27)39(42)34(24-41)38-32-18-10-8-16-30(32)20-22-36(38)44-26-28-13-5-2-6-14-28/h1-22,33-34H,23-26H2
InChIKeyMNOMEVXCBDSPIL-UHFFFAOYSA-N
XLogP10.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.49
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-phenylmethoxynaphthalen-1-yl)propan-1-ol
CID 163598537
1,2-bis(phenylmethoxy)naphthalene
CID 67710722
N-[(2-phenylmethoxynaphthalen-1-yl)methylidene]hydroxylamine
CID 807879
2-[(2-phenylmethoxynaphthalen-1-yl)methylamino]propanoic acid
CID 66527244
2-bromo-N-[(Z)-(2-phenylmethoxynaphthalen-1-yl)methylideneamino]benzamide
CID 29147296
2,2-dibromo-1-(2-phenylmethoxyphenyl)ethanone
CID 87515751
2-[[4-(bromomethyl)phenyl]methoxy]-1-[2-[[4-(bromomethyl)phenyl]methoxy]naphthalen-1-yl]naphthalene
CID 11227562
(Z)-3-phenyl-1-(2-phenylmethoxynaphthalen-1-yl)prop-2-en-1-one
CID 92908965
(2-phenylmethoxynaphthalen-1-yl)-(3-phenyloxiran-2-yl)methanone
CID 2781017
1-butan-2-yl-2-[(4-prop-2-enylphenyl)methoxy]naphthalene
CID 145446987
1-(2-ethoxynaphthalen-1-yl)-1-hydroxypropan-2-one
CID 142273790
ethyl (2Z)-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]butanoate
CID 21237113

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2,4-bis(2-phenylmethoxynaphthalen-1-yl)pentan-3-one?
The IUPAC name of 1,5-dibromo-2,4-bis(2-phenylmethoxynaphthalen-1-yl)pentan-3-one (CID 151098183) is 1,5-dibromo-2,4-bis(2-phenylmethoxynaphthalen-1-yl)pentan-3-one.
What is the SMILES notation for 1,5-dibromo-2,4-bis(2-phenylmethoxynaphthalen-1-yl)pentan-3-one?
The canonical SMILES for 1,5-dibromo-2,4-bis(2-phenylmethoxynaphthalen-1-yl)pentan-3-one is O=C(C(CBr)c1c(OCc2ccccc2)ccc2ccccc12)C(CBr)c1c(OCc2ccccc2)ccc2ccccc12.
What is the InChIKey of 1,5-dibromo-2,4-bis(2-phenylmethoxynaphthalen-1-yl)pentan-3-one?
The InChIKey is MNOMEVXCBDSPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32Br2O3/c40-23-33(37-31-17-9-7-15-29(31)19-21-35(37)43-25-27-11-3-1-4-12-27)39(42)34(24-41)38-32-18-10-8-16-30(32)20-22-36(38)44-26-28-13-5-2-6-14-28/h1-22,33-34H,23-26H2.
What are the key properties of 1,5-dibromo-2,4-bis(2-phenylmethoxynaphthalen-1-yl)pentan-3-one?
1,5-dibromo-2,4-bis(2-phenylmethoxynaphthalen-1-yl)pentan-3-one has a molecular weight of 708.49 g/mol, XLogP of 10.38, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-2,4-bis(2-phenylmethoxynaphthalen-1-yl)pentan-3-one is sourced from PubChem (CID 151098183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).