3-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-propoxybenzoic acid

C24H28FNO5 — CID 110166406

IUPAC3-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-propoxybenzoic acid
SMILESCCCOc1ccc(C(=O)O)cc1[C@H]1C[C@](C)(NC(C)=O)C[C@@H](c2ccc(F)cc2)O1
InChIInChI=1S/C24H28FNO5/c1-4-11-30-20-10-7-17(23(28)29)12-19(20)22-14-24(3,26-15(2)27)13-21(31-22)16-5-8-18(25)9-6-16/h5-10,12,21-22H,4,11,13-14H2,1-3H3,(H,26,27)(H,28,29)/t21-,22+,24+/m0/s1
InChIKeyVKWSLWPXOALSOH-WMTXJRDZSA-N
MW429.49 g/mol
LogP4.80
Rot. Bonds7

About 3-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-propoxybenzoic acid

3-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-propoxybenzoic acid (PubChem CID 110166406) has the molecular formula C24H28FNO5 and a molecular weight of 429.49 g/mol. Its IUPAC name is 3-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-propoxybenzoic acid.

Molecular Properties

Compound Name3-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-propoxybenzoic acid
PubChem CID110166406
Molecular FormulaC24H28FNO5
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name3-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-propoxybenzoic acid
SMILESCCCOc1ccc(C(=O)O)cc1[C@H]1C[C@](C)(NC(C)=O)C[C@@H](c2ccc(F)cc2)O1
InChIInChI=1S/C24H28FNO5/c1-4-11-30-20-10-7-17(23(28)29)12-19(20)22-14-24(3,26-15(2)27)13-21(31-22)16-5-8-18(25)9-6-16/h5-10,12,21-22H,4,11,13-14H2,1-3H3,(H,26,27)(H,28,29)/t21-,22+,24+/m0/s1
InChIKeyVKWSLWPXOALSOH-WMTXJRDZSA-N
XLogP4.80
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-propoxybenzoic acid with MolForge

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Related Compounds

2-[2-[(2R,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid
CID 110077628
2-[2-[(2R,4S,6S)-4-acetamido-6-(3-chlorophenyl)-4-methyloxan-2-yl]-4-ethylphenoxy]acetic acid
CID 110166321
N-[(2R,4S,6S)-2-(2-fluoro-4-methoxyphenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]propanamide
CID 110155019
3-(4-fluorophenyl)-4-propoxybenzoic acid
CID 134391719
N-[(2R,4S,6S)-2-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155055
N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]acetamide
CID 110155138
3-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170682125
4-iodo-3-propoxybenzoic acid
CID 68960644
3-bromo-N-(4-fluorophenyl)-4-propoxybenzamide
CID 17342674
4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid
CID 22683971
4-fluoro-3-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 143190556
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-propoxybenzoic acid?
The IUPAC name of 3-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-propoxybenzoic acid (CID 110166406) is 3-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-propoxybenzoic acid.
What is the SMILES notation for 3-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-propoxybenzoic acid?
The canonical SMILES for 3-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-propoxybenzoic acid is CCCOc1ccc(C(=O)O)cc1[C@H]1C[C@](C)(NC(C)=O)C[C@@H](c2ccc(F)cc2)O1.
What is the InChIKey of 3-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-propoxybenzoic acid?
The InChIKey is VKWSLWPXOALSOH-WMTXJRDZSA-N. The full InChI is InChI=1S/C24H28FNO5/c1-4-11-30-20-10-7-17(23(28)29)12-19(20)22-14-24(3,26-15(2)27)13-21(31-22)16-5-8-18(25)9-6-16/h5-10,12,21-22H,4,11,13-14H2,1-3H3,(H,26,27)(H,28,29)/t21-,22+,24+/m0/s1.
What are the key properties of 3-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-propoxybenzoic acid?
3-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-propoxybenzoic acid has a molecular weight of 429.49 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-propoxybenzoic acid is sourced from PubChem (CID 110166406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).