[4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate

C27H29F3N2O3 — CID 14495709

IUPAC[4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate
SMILESCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(CCOCC)c(F)c3F)c(F)c2)nc1
InChIInChI=1S/C27H29F3N2O3/c1-3-5-6-7-8-18-16-31-26(32-17-18)20-9-11-21(22(28)15-20)27(33)35-23-12-10-19(13-14-34-4-2)24(29)25(23)30/h9-12,15-17H,3-8,13-14H2,1-2H3
InChIKeyPVGJBCVAHBUCFK-UHFFFAOYSA-N
MW486.53 g/mol
LogP6.48
Rot. Bonds12

About [4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate

[4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate (PubChem CID 14495709) has the molecular formula C27H29F3N2O3 and a molecular weight of 486.53 g/mol. Its IUPAC name is [4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name[4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate
PubChem CID14495709
Molecular FormulaC27H29F3N2O3
Molecular Weight486.53 g/mol
Exact Mass486.21
IUPAC Name[4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate
SMILESCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(CCOCC)c(F)c3F)c(F)c2)nc1
InChIInChI=1S/C27H29F3N2O3/c1-3-5-6-7-8-18-16-31-26(32-17-18)20-9-11-21(22(28)15-20)27(33)35-23-12-10-19(13-14-34-4-2)24(29)25(23)30/h9-12,15-17H,3-8,13-14H2,1-2H3
InChIKeyPVGJBCVAHBUCFK-UHFFFAOYSA-N
XLogP6.48
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2r)-2-Benzyl-3-[4-Propoxy-3-({[4-(Pyrimidin-2-Yl)benzoyl]amino}methyl)phenyl]propanoic Acid
CID 56929500
4-[3-(2-{3-Cyano-4-[(1-methylethyl)oxy]phenyl}-5-pyrimidinyl)-2-ethylphenyl]butanoic acid
CID 53373573
Phenol, 4-(4-(dimethoxymethyl)-2-pyrimidinyl)-, 1-benzoate
CID 1491164
4-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-phenoxymethyl]-benzoic acid
CID 504029
(S)-2-(5-(3-((2-(4-isopropylphenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 10367602
((1S)-5-{3-[[2-(4-ethylphenyl)-5-methyl-4-pyrimidinyl](methyl)amino]propoxy}-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 10411897
[4-(4-Methoxyphenyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 15950864
(S)-2-(5-(3-(methyl(5-methyl-2-p-tolylpyrimidin-4-yl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439711
(S)-2-(5-(3-((2-(4-acetylphenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439713
(S)-2-(5-(3-((2-(4-fluorophenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439715
(S)-2-(5-(3-((2-(4-ethylphenyl)-5-fluoropyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439725
(S)-2-(5-(3-((5-ethyl-2-(4-ethylphenyl)pyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439726

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate?
The IUPAC name of [4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate (CID 14495709) is [4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate.
What is the SMILES notation for [4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate?
The canonical SMILES for [4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate is CCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(CCOCC)c(F)c3F)c(F)c2)nc1.
What is the InChIKey of [4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate?
The InChIKey is PVGJBCVAHBUCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O3/c1-3-5-6-7-8-18-16-31-26(32-17-18)20-9-11-21(22(28)15-20)27(33)35-23-12-10-19(13-14-34-4-2)24(29)25(23)30/h9-12,15-17H,3-8,13-14H2,1-2H3.
What are the key properties of [4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate?
[4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate has a molecular weight of 486.53 g/mol, XLogP of 6.48, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxyethyl)-2,3-difluorophenyl] 2-fluoro-4-(5-hexylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 14495709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).