(2S)-1-(3-bromo-1,4-dimethoxynaphthalen-2-yl)pent-4-en-2-ol

C17H19BrO3 — CID 101439274

IUPAC(2S)-1-(3-bromo-1,4-dimethoxynaphthalen-2-yl)pent-4-en-2-ol
SMILESC=CC[C@H](O)Cc1c(Br)c(OC)c2ccccc2c1OC
InChIInChI=1S/C17H19BrO3/c1-4-7-11(19)10-14-15(18)17(21-3)13-9-6-5-8-12(13)16(14)20-2/h4-6,8-9,11,19H,1,7,10H2,2-3H3/t11-/m0/s1
InChIKeyZITNNLRQPDSPRG-NSHDSACASA-N
MW351.24 g/mol
LogP4.10
Rot. Bonds6

About (2S)-1-(3-bromo-1,4-dimethoxynaphthalen-2-yl)pent-4-en-2-ol

(2S)-1-(3-bromo-1,4-dimethoxynaphthalen-2-yl)pent-4-en-2-ol (PubChem CID 101439274) has the molecular formula C17H19BrO3 and a molecular weight of 351.24 g/mol. Its IUPAC name is (2S)-1-(3-bromo-1,4-dimethoxynaphthalen-2-yl)pent-4-en-2-ol.

Molecular Properties

Compound Name(2S)-1-(3-bromo-1,4-dimethoxynaphthalen-2-yl)pent-4-en-2-ol
PubChem CID101439274
Molecular FormulaC17H19BrO3
Molecular Weight351.24 g/mol
Exact Mass350.05
IUPAC Name(2S)-1-(3-bromo-1,4-dimethoxynaphthalen-2-yl)pent-4-en-2-ol
SMILESC=CC[C@H](O)Cc1c(Br)c(OC)c2ccccc2c1OC
InChIInChI=1S/C17H19BrO3/c1-4-7-11(19)10-14-15(18)17(21-3)13-9-6-5-8-12(13)16(14)20-2/h4-6,8-9,11,19H,1,7,10H2,2-3H3/t11-/m0/s1
InChIKeyZITNNLRQPDSPRG-NSHDSACASA-N
XLogP4.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-methoxy-2-prop-2-enylnaphthalen-1-ol
CID 56955003
(3-bromo-1,4-dimethoxynaphthalen-2-yl)methanol
CID 10518090
2-(3-bromo-1,4-dimethoxynaphthalen-2-yl)acetaldehyde
CID 10380614
(2R)-1-phenylpent-4-en-2-ol
CID 11309688
1-(4-methoxy-3,5-dimethyl-2-pyridinyl)pent-4-en-2-ol
CID 116660006
1-(3-fluoro-4-methoxyphenyl)pent-4-en-2-ol
CID 116659969
bromobenzene;pent-4-en-2-ol
CID 145155051
1-(2-bromophenyl)sulfanylpent-4-en-2-ol
CID 66145032
1-(4-methoxyphenyl)hex-5-en-3-ol
CID 73210923
1-(4-bromo-2-fluorophenyl)pent-4-en-2-ol
CID 116659912
1-(4-propan-2-ylphenyl)pent-4-en-2-ol
CID 116659906
(1S,2R)-1-(4-bromophenyl)-2-(4-methoxyphenyl)but-3-en-1-ol
CID 101336331

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-bromo-1,4-dimethoxynaphthalen-2-yl)pent-4-en-2-ol?
The IUPAC name of (2S)-1-(3-bromo-1,4-dimethoxynaphthalen-2-yl)pent-4-en-2-ol (CID 101439274) is (2S)-1-(3-bromo-1,4-dimethoxynaphthalen-2-yl)pent-4-en-2-ol.
What is the SMILES notation for (2S)-1-(3-bromo-1,4-dimethoxynaphthalen-2-yl)pent-4-en-2-ol?
The canonical SMILES for (2S)-1-(3-bromo-1,4-dimethoxynaphthalen-2-yl)pent-4-en-2-ol is C=CC[C@H](O)Cc1c(Br)c(OC)c2ccccc2c1OC.
What is the InChIKey of (2S)-1-(3-bromo-1,4-dimethoxynaphthalen-2-yl)pent-4-en-2-ol?
The InChIKey is ZITNNLRQPDSPRG-NSHDSACASA-N. The full InChI is InChI=1S/C17H19BrO3/c1-4-7-11(19)10-14-15(18)17(21-3)13-9-6-5-8-12(13)16(14)20-2/h4-6,8-9,11,19H,1,7,10H2,2-3H3/t11-/m0/s1.
What are the key properties of (2S)-1-(3-bromo-1,4-dimethoxynaphthalen-2-yl)pent-4-en-2-ol?
(2S)-1-(3-bromo-1,4-dimethoxynaphthalen-2-yl)pent-4-en-2-ol has a molecular weight of 351.24 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-bromo-1,4-dimethoxynaphthalen-2-yl)pent-4-en-2-ol is sourced from PubChem (CID 101439274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).