1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol

C33H31Br2NO2 — CID 54670715

IUPAC1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCOc1c(C(c2ccccc2)C(O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2c1Br
InChIInChI=1S/C33H31Br2NO2/c1-36(2)19-18-33(37,29-15-9-13-22-10-7-8-14-26(22)29)30(23-11-5-4-6-12-23)28-21-24-20-25(34)16-17-27(24)31(35)32(28)38-3/h4-17,20-21,30,37H,18-19H2,1-3H3
InChIKeyRCFAOXSRFDKRMF-UHFFFAOYSA-N
MW633.42 g/mol
LogP8.50
Rot. Bonds8

About 1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol

1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol (PubChem CID 54670715) has the molecular formula C33H31Br2NO2 and a molecular weight of 633.42 g/mol. Its IUPAC name is 1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol.

Molecular Properties

Compound Name1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
PubChem CID54670715
Molecular FormulaC33H31Br2NO2
Molecular Weight633.42 g/mol
Exact Mass631.07
IUPAC Name1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCOc1c(C(c2ccccc2)C(O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2c1Br
InChIInChI=1S/C33H31Br2NO2/c1-36(2)19-18-33(37,29-15-9-13-22-10-7-8-14-26(22)29)30(23-11-5-4-6-12-23)28-21-24-20-25(34)16-17-27(24)31(35)32(28)38-3/h4-17,20-21,30,37H,18-19H2,1-3H3
InChIKeyRCFAOXSRFDKRMF-UHFFFAOYSA-N
XLogP8.50
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.42
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The IUPAC name of 1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol (CID 54670715) is 1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol.
What is the SMILES notation for 1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The canonical SMILES for 1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol is COc1c(C(c2ccccc2)C(O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2c1Br.
What is the InChIKey of 1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The InChIKey is RCFAOXSRFDKRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Br2NO2/c1-36(2)19-18-33(37,29-15-9-13-22-10-7-8-14-26(22)29)30(23-11-5-4-6-12-23)28-21-24-20-25(34)16-17-27(24)31(35)32(28)38-3/h4-17,20-21,30,37H,18-19H2,1-3H3.
What are the key properties of 1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol has a molecular weight of 633.42 g/mol, XLogP of 8.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol is sourced from PubChem (CID 54670715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).