(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid

C19H17BrO3 — CID 68673801

IUPAC(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H17BrO3/c1-2-3-16(12-19(21)22)15-6-10-18(11-7-15)23-13-14-4-8-17(20)9-5-14/h4-11,16H,12-13H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyHNWLMLSMKMKCBL-INIZCTEOSA-N
MW373.25 g/mol
LogP4.61
Rot. Bonds6

About (3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid (PubChem CID 68673801) has the molecular formula C19H17BrO3 and a molecular weight of 373.25 g/mol. Its IUPAC name is (3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
PubChem CID68673801
Molecular FormulaC19H17BrO3
Molecular Weight373.25 g/mol
Exact Mass372.04
IUPAC Name(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H17BrO3/c1-2-3-16(12-19(21)22)15-6-10-18(11-7-15)23-13-14-4-8-17(20)9-5-14/h4-11,16H,12-13H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyHNWLMLSMKMKCBL-INIZCTEOSA-N
XLogP4.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
(3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279827
3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 59132653
3-[4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylsulfanylhex-4-ynamide
CID 143106368
(3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279704
(3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid
CID 59855121
ethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate
CID 140699239

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid (CID 68673801) is (3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(Br)cc2)cc1.
What is the InChIKey of (3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is HNWLMLSMKMKCBL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17BrO3/c1-2-3-16(12-19(21)22)15-6-10-18(11-7-15)23-13-14-4-8-17(20)9-5-14/h4-11,16H,12-13H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 373.25 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 68673801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).