(3R)-2-methoxy-3-[[3-[(E)-3-[2-(4-methylbenzoyl)benzimidazol-1-yl]prop-1-enyl]phenyl]methoxy]butanoic acid

C30H30N2O5 — CID 59792904

IUPAC(3R)-2-methoxy-3-[[3-[(E)-3-[2-(4-methylbenzoyl)benzimidazol-1-yl]prop-1-enyl]phenyl]methoxy]butanoic acid
SMILESCOC(C(=O)O)[C@@H](C)OCc1cccc(/C=C/Cn2c(C(=O)c3ccc(C)cc3)nc3ccccc32)c1
InChIInChI=1S/C30H30N2O5/c1-20-13-15-24(16-14-20)27(33)29-31-25-11-4-5-12-26(25)32(29)17-7-10-22-8-6-9-23(18-22)19-37-21(2)28(36-3)30(34)35/h4-16,18,21,28H,17,19H2,1-3H3,(H,34,35)/b10-7+/t21-,28?/m1/s1
InChIKeyFHTFLEBLIICCSQ-OULBBZOXSA-N
MW498.58 g/mol
LogP5.29
Rot. Bonds11

About (3R)-2-methoxy-3-[[3-[(E)-3-[2-(4-methylbenzoyl)benzimidazol-1-yl]prop-1-enyl]phenyl]methoxy]butanoic acid

(3R)-2-methoxy-3-[[3-[(E)-3-[2-(4-methylbenzoyl)benzimidazol-1-yl]prop-1-enyl]phenyl]methoxy]butanoic acid (PubChem CID 59792904) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is (3R)-2-methoxy-3-[[3-[(E)-3-[2-(4-methylbenzoyl)benzimidazol-1-yl]prop-1-enyl]phenyl]methoxy]butanoic acid.

Molecular Properties

Compound Name(3R)-2-methoxy-3-[[3-[(E)-3-[2-(4-methylbenzoyl)benzimidazol-1-yl]prop-1-enyl]phenyl]methoxy]butanoic acid
PubChem CID59792904
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Name(3R)-2-methoxy-3-[[3-[(E)-3-[2-(4-methylbenzoyl)benzimidazol-1-yl]prop-1-enyl]phenyl]methoxy]butanoic acid
SMILESCOC(C(=O)O)[C@@H](C)OCc1cccc(/C=C/Cn2c(C(=O)c3ccc(C)cc3)nc3ccccc32)c1
InChIInChI=1S/C30H30N2O5/c1-20-13-15-24(16-14-20)27(33)29-31-25-11-4-5-12-26(25)32(29)17-7-10-22-8-6-9-23(18-22)19-37-21(2)28(36-3)30(34)35/h4-16,18,21,28H,17,19H2,1-3H3,(H,34,35)/b10-7+/t21-,28?/m1/s1
InChIKeyFHTFLEBLIICCSQ-OULBBZOXSA-N
XLogP5.29
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[3-[(E)-3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 59792843
[1-[(E)-4-(3-cyclobutylphenyl)but-3-enyl]benzimidazol-2-yl]-(4-methylphenyl)methanone;2-methylpropanoic acid
CID 142901296
methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 91359460
(2S)-2-[[4-[3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 91215007
(E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one
CID 6260079
(2R)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)imidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 11258210
(1-ethenylbenzimidazol-2-yl)-(4-methylphenyl)methanone
CID 23116964
(2R)-2-[[4-[(E)-3-[5-methoxy-2-methyl-3-(4-methylbenzoyl)indol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 59430947
(2R)-2-[[3-[[2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]propanoic acid
CID 59430819
(2S)-3-methyl-2-[3-[(E)-3-[4-methyl-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid
CID 89359472
(E)-1-(1-benzylbenzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 177248540
3,4,5-trimethoxy-N-[1-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009818

Frequently Asked Questions

What is the IUPAC name of (3R)-2-methoxy-3-[[3-[(E)-3-[2-(4-methylbenzoyl)benzimidazol-1-yl]prop-1-enyl]phenyl]methoxy]butanoic acid?
The IUPAC name of (3R)-2-methoxy-3-[[3-[(E)-3-[2-(4-methylbenzoyl)benzimidazol-1-yl]prop-1-enyl]phenyl]methoxy]butanoic acid (CID 59792904) is (3R)-2-methoxy-3-[[3-[(E)-3-[2-(4-methylbenzoyl)benzimidazol-1-yl]prop-1-enyl]phenyl]methoxy]butanoic acid.
What is the SMILES notation for (3R)-2-methoxy-3-[[3-[(E)-3-[2-(4-methylbenzoyl)benzimidazol-1-yl]prop-1-enyl]phenyl]methoxy]butanoic acid?
The canonical SMILES for (3R)-2-methoxy-3-[[3-[(E)-3-[2-(4-methylbenzoyl)benzimidazol-1-yl]prop-1-enyl]phenyl]methoxy]butanoic acid is COC(C(=O)O)[C@@H](C)OCc1cccc(/C=C/Cn2c(C(=O)c3ccc(C)cc3)nc3ccccc32)c1.
What is the InChIKey of (3R)-2-methoxy-3-[[3-[(E)-3-[2-(4-methylbenzoyl)benzimidazol-1-yl]prop-1-enyl]phenyl]methoxy]butanoic acid?
The InChIKey is FHTFLEBLIICCSQ-OULBBZOXSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-20-13-15-24(16-14-20)27(33)29-31-25-11-4-5-12-26(25)32(29)17-7-10-22-8-6-9-23(18-22)19-37-21(2)28(36-3)30(34)35/h4-16,18,21,28H,17,19H2,1-3H3,(H,34,35)/b10-7+/t21-,28?/m1/s1.
What are the key properties of (3R)-2-methoxy-3-[[3-[(E)-3-[2-(4-methylbenzoyl)benzimidazol-1-yl]prop-1-enyl]phenyl]methoxy]butanoic acid?
(3R)-2-methoxy-3-[[3-[(E)-3-[2-(4-methylbenzoyl)benzimidazol-1-yl]prop-1-enyl]phenyl]methoxy]butanoic acid has a molecular weight of 498.58 g/mol, XLogP of 5.29, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-methoxy-3-[[3-[(E)-3-[2-(4-methylbenzoyl)benzimidazol-1-yl]prop-1-enyl]phenyl]methoxy]butanoic acid is sourced from PubChem (CID 59792904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).