1-[7-bromo-4-(6-bromonaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]octan-1-one

C28H26Br2O2 — CID 139885560

IUPAC1-[7-bromo-4-(6-bromonaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]octan-1-one
SMILESCCCCCCCC(=O)c1cc2cc(Br)ccc2c(-c2cccc3cc(Br)ccc23)c1O
InChIInChI=1S/C28H26Br2O2/c1-2-3-4-5-6-10-26(31)25-17-19-16-21(30)12-14-23(19)27(28(25)32)24-9-7-8-18-15-20(29)11-13-22(18)24/h7-9,11-17,32H,2-6,10H2,1H3
InChIKeyVBDFXQTXNYTMST-UHFFFAOYSA-N
MW554.32 g/mol
LogP9.43
Rot. Bonds8

About 1-[7-bromo-4-(6-bromonaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]octan-1-one

1-[7-bromo-4-(6-bromonaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]octan-1-one (PubChem CID 139885560) has the molecular formula C28H26Br2O2 and a molecular weight of 554.32 g/mol. Its IUPAC name is 1-[7-bromo-4-(6-bromonaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]octan-1-one.

Molecular Properties

Compound Name1-[7-bromo-4-(6-bromonaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]octan-1-one
PubChem CID139885560
Molecular FormulaC28H26Br2O2
Molecular Weight554.32 g/mol
Exact Mass552.03
IUPAC Name1-[7-bromo-4-(6-bromonaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]octan-1-one
SMILESCCCCCCCC(=O)c1cc2cc(Br)ccc2c(-c2cccc3cc(Br)ccc23)c1O
InChIInChI=1S/C28H26Br2O2/c1-2-3-4-5-6-10-26(31)25-17-19-16-21(30)12-14-23(19)27(28(25)32)24-9-7-8-18-15-20(29)11-13-22(18)24/h7-9,11-17,32H,2-6,10H2,1H3
InChIKeyVBDFXQTXNYTMST-UHFFFAOYSA-N
XLogP9.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.32
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxy-4-naphthalen-1-ylnaphthalen-2-yl)hexan-1-one
CID 139885546
1-[5-bromo-2-(4-bromo-2-undecanoylphenyl)phenyl]undecan-1-one
CID 69436336
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
1-(5-bromo-2-methylphenyl)decan-1-one
CID 114966443
1-naphthalen-1-yldodecan-1-one
CID 3424169
1-(3-bromophenyl)dodecan-1-one
CID 146009457
1-(4-bromo-2-chlorophenyl)undecan-1-one
CID 114968877
1-(2-amino-4-bromophenyl)undecan-1-one
CID 116591772
1-(3,5-dichloro-2-hydroxyphenyl)octan-1-one
CID 21284637
1-(6-bromo-1H-indol-2-yl)hexan-1-one
CID 158524896
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
3-decanoyl-2-hydroxybenzoic acid
CID 54281458

Frequently Asked Questions

What is the IUPAC name of 1-[7-bromo-4-(6-bromonaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]octan-1-one?
The IUPAC name of 1-[7-bromo-4-(6-bromonaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]octan-1-one (CID 139885560) is 1-[7-bromo-4-(6-bromonaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]octan-1-one.
What is the SMILES notation for 1-[7-bromo-4-(6-bromonaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]octan-1-one?
The canonical SMILES for 1-[7-bromo-4-(6-bromonaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]octan-1-one is CCCCCCCC(=O)c1cc2cc(Br)ccc2c(-c2cccc3cc(Br)ccc23)c1O.
What is the InChIKey of 1-[7-bromo-4-(6-bromonaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]octan-1-one?
The InChIKey is VBDFXQTXNYTMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Br2O2/c1-2-3-4-5-6-10-26(31)25-17-19-16-21(30)12-14-23(19)27(28(25)32)24-9-7-8-18-15-20(29)11-13-22(18)24/h7-9,11-17,32H,2-6,10H2,1H3.
What are the key properties of 1-[7-bromo-4-(6-bromonaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]octan-1-one?
1-[7-bromo-4-(6-bromonaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]octan-1-one has a molecular weight of 554.32 g/mol, XLogP of 9.43, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-bromo-4-(6-bromonaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]octan-1-one is sourced from PubChem (CID 139885560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).