(3S)-3-[4-[(3-fluoro-1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-enoic acid

C23H25FN2O3 — CID 151356301

IUPAC(3S)-3-[4-[(3-fluoro-1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-enoic acid
SMILESCC=C[C@H](CC(=O)O)c1ccc(OCc2cccc3c2c(F)nn3C(C)C)cc1
InChIInChI=1S/C23H25FN2O3/c1-4-6-17(13-21(27)28)16-9-11-19(12-10-16)29-14-18-7-5-8-20-22(18)23(24)25-26(20)15(2)3/h4-12,15,17H,13-14H2,1-3H3,(H,27,28)/t17-/m1/s1
InChIKeyONNUGBMSFCOWDH-QGZVFWFLSA-N
MW396.46 g/mol
LogP5.47
Rot. Bonds8

About (3S)-3-[4-[(3-fluoro-1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-enoic acid

(3S)-3-[4-[(3-fluoro-1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-enoic acid (PubChem CID 151356301) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is (3S)-3-[4-[(3-fluoro-1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-enoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[(3-fluoro-1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-enoic acid
PubChem CID151356301
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name(3S)-3-[4-[(3-fluoro-1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-enoic acid
SMILESCC=C[C@H](CC(=O)O)c1ccc(OCc2cccc3c2c(F)nn3C(C)C)cc1
InChIInChI=1S/C23H25FN2O3/c1-4-6-17(13-21(27)28)16-9-11-19(12-10-16)29-14-18-7-5-8-20-22(18)23(24)25-26(20)15(2)3/h4-12,15,17H,13-14H2,1-3H3,(H,27,28)/t17-/m1/s1
InChIKeyONNUGBMSFCOWDH-QGZVFWFLSA-N
XLogP5.47
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.46
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(3-fluoro-1-propan-2-ylindazol-4-yl)methoxy]phenyl]butanoic acid
CID 90142952
3-[4-[(1-butyl-3-fluoroindazol-4-yl)methoxy]phenyl]butanoic acid
CID 90142913
(3S)-3-[4-[[3-(fluoromethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-enoic acid
CID 151491215
(3S)-3-[4-[[7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-enoic acid
CID 150674301
(3S)-3-[4-[(1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90132954
methyl (Z,3R)-3-(4-phenylmethoxyphenyl)hex-4-enoate
CID 118619340
methyl 3-(4-phenylmethoxyphenyl)hex-4-enoate
CID 68734059
3-(4-hydroxyphenyl)hex-4-enoic acid
CID 68735439
3-[4-[(3-fluoro-1-methylindazol-7-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90143062
(3S)-3-[4-[(1-cyclopentylindazol-5-yl)methoxy]phenyl]hex-4-enoic acid
CID 150288929
(3S)-3-[4-[[4-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-enoic acid
CID 141479667
(3R)-3-(3-hydroxyphenyl)hex-4-enoic acid
CID 67430735

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(3-fluoro-1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-enoic acid?
The IUPAC name of (3S)-3-[4-[(3-fluoro-1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-enoic acid (CID 151356301) is (3S)-3-[4-[(3-fluoro-1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-enoic acid.
What is the SMILES notation for (3S)-3-[4-[(3-fluoro-1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-enoic acid?
The canonical SMILES for (3S)-3-[4-[(3-fluoro-1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-enoic acid is CC=C[C@H](CC(=O)O)c1ccc(OCc2cccc3c2c(F)nn3C(C)C)cc1.
What is the InChIKey of (3S)-3-[4-[(3-fluoro-1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-enoic acid?
The InChIKey is ONNUGBMSFCOWDH-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-4-6-17(13-21(27)28)16-9-11-19(12-10-16)29-14-18-7-5-8-20-22(18)23(24)25-26(20)15(2)3/h4-12,15,17H,13-14H2,1-3H3,(H,27,28)/t17-/m1/s1.
What are the key properties of (3S)-3-[4-[(3-fluoro-1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-enoic acid?
(3S)-3-[4-[(3-fluoro-1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-enoic acid has a molecular weight of 396.46 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(3-fluoro-1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-enoic acid is sourced from PubChem (CID 151356301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).