(1S,4S)-1,4-bis(4-bromonaphthalen-1-yl)naphthalene-1,4-diol;ethyl acetate

C34H28Br2O4 — CID 139120910

IUPAC(1S,4S)-1,4-bis(4-bromonaphthalen-1-yl)naphthalene-1,4-diol;ethyl acetate
SMILESCCOC(C)=O.O[C@]1(c2ccc(Br)c3ccccc23)C=C[C@](O)(c2ccc(Br)c3ccccc23)c2ccccc21
InChIInChI=1S/C30H20Br2O2.C4H8O2/c31-27-15-13-23(19-7-1-3-9-21(19)27)29(33)17-18-30(34,26-12-6-5-11-25(26)29)24-14-16-28(32)22-10-4-2-8-20(22)24;1-3-6-4(2)5/h1-18,33-34H;3H2,1-2H3/t29-,30-;/m0./s1
InChIKeyWXZWVSYCJYJJNT-PNHSAAKESA-N
MW660.40 g/mol
LogP8.13
Rot. Bonds3

About (1S,4S)-1,4-bis(4-bromonaphthalen-1-yl)naphthalene-1,4-diol;ethyl acetate

(1S,4S)-1,4-bis(4-bromonaphthalen-1-yl)naphthalene-1,4-diol;ethyl acetate (PubChem CID 139120910) has the molecular formula C34H28Br2O4 and a molecular weight of 660.40 g/mol. Its IUPAC name is (1S,4S)-1,4-bis(4-bromonaphthalen-1-yl)naphthalene-1,4-diol;ethyl acetate.

Molecular Properties

Compound Name(1S,4S)-1,4-bis(4-bromonaphthalen-1-yl)naphthalene-1,4-diol;ethyl acetate
PubChem CID139120910
Molecular FormulaC34H28Br2O4
Molecular Weight660.40 g/mol
Exact Mass658.04
IUPAC Name(1S,4S)-1,4-bis(4-bromonaphthalen-1-yl)naphthalene-1,4-diol;ethyl acetate
SMILESCCOC(C)=O.O[C@]1(c2ccc(Br)c3ccccc23)C=C[C@](O)(c2ccc(Br)c3ccccc23)c2ccccc21
InChIInChI=1S/C30H20Br2O2.C4H8O2/c31-27-15-13-23(19-7-1-3-9-21(19)27)29(33)17-18-30(34,26-12-6-5-11-25(26)29)24-14-16-28(32)22-10-4-2-8-20(22)24;1-3-6-4(2)5/h1-18,33-34H;3H2,1-2H3/t29-,30-;/m0./s1
InChIKeyWXZWVSYCJYJJNT-PNHSAAKESA-N
XLogP8.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.40
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1,4-bis(4-bromonaphthalen-1-yl)naphthalene-1,4-diol;ethyl acetate?
The IUPAC name of (1S,4S)-1,4-bis(4-bromonaphthalen-1-yl)naphthalene-1,4-diol;ethyl acetate (CID 139120910) is (1S,4S)-1,4-bis(4-bromonaphthalen-1-yl)naphthalene-1,4-diol;ethyl acetate.
What is the SMILES notation for (1S,4S)-1,4-bis(4-bromonaphthalen-1-yl)naphthalene-1,4-diol;ethyl acetate?
The canonical SMILES for (1S,4S)-1,4-bis(4-bromonaphthalen-1-yl)naphthalene-1,4-diol;ethyl acetate is CCOC(C)=O.O[C@]1(c2ccc(Br)c3ccccc23)C=C[C@](O)(c2ccc(Br)c3ccccc23)c2ccccc21.
What is the InChIKey of (1S,4S)-1,4-bis(4-bromonaphthalen-1-yl)naphthalene-1,4-diol;ethyl acetate?
The InChIKey is WXZWVSYCJYJJNT-PNHSAAKESA-N. The full InChI is InChI=1S/C30H20Br2O2.C4H8O2/c31-27-15-13-23(19-7-1-3-9-21(19)27)29(33)17-18-30(34,26-12-6-5-11-25(26)29)24-14-16-28(32)22-10-4-2-8-20(22)24;1-3-6-4(2)5/h1-18,33-34H;3H2,1-2H3/t29-,30-;/m0./s1.
What are the key properties of (1S,4S)-1,4-bis(4-bromonaphthalen-1-yl)naphthalene-1,4-diol;ethyl acetate?
(1S,4S)-1,4-bis(4-bromonaphthalen-1-yl)naphthalene-1,4-diol;ethyl acetate has a molecular weight of 660.40 g/mol, XLogP of 8.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1,4-bis(4-bromonaphthalen-1-yl)naphthalene-1,4-diol;ethyl acetate is sourced from PubChem (CID 139120910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).