(3S)-3-[4-[[4-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-enoic acid

C30H33NO3 — CID 141479667

IUPAC(3S)-3-[4-[[4-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-enoic acid
SMILESCC=C[C@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC(c4ccccc4)C3)cc2)cc1
InChIInChI=1S/C30H33NO3/c1-2-6-27(19-30(32)33)26-13-15-29(16-14-26)34-22-24-11-9-23(10-12-24)20-31-18-17-28(21-31)25-7-4-3-5-8-25/h2-16,27-28H,17-22H2,1H3,(H,32,33)/t27-,28?/m1/s1
InChIKeyNGVIBFFQWYETAF-QXPUDEPPSA-N
MW455.60 g/mol
LogP6.39
Rot. Bonds10

About (3S)-3-[4-[[4-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-enoic acid

(3S)-3-[4-[[4-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-enoic acid (PubChem CID 141479667) has the molecular formula C30H33NO3 and a molecular weight of 455.60 g/mol. Its IUPAC name is (3S)-3-[4-[[4-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-enoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[4-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-enoic acid
PubChem CID141479667
Molecular FormulaC30H33NO3
Molecular Weight455.60 g/mol
Exact Mass455.25
IUPAC Name(3S)-3-[4-[[4-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-enoic acid
SMILESCC=C[C@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC(c4ccccc4)C3)cc2)cc1
InChIInChI=1S/C30H33NO3/c1-2-6-27(19-30(32)33)26-13-15-29(16-14-26)34-22-24-11-9-23(10-12-24)20-31-18-17-28(21-31)25-7-4-3-5-8-25/h2-16,27-28H,17-22H2,1H3,(H,32,33)/t27-,28?/m1/s1
InChIKeyNGVIBFFQWYETAF-QXPUDEPPSA-N
XLogP6.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-[[4-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid
CID 141479697
(3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279704
(3S)-3-[4-[[4-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid
CID 141479703
methyl (Z,3R)-3-(4-phenylmethoxyphenyl)hex-4-enoate
CID 118619340
methyl 3-(4-phenylmethoxyphenyl)hex-4-enoate
CID 68734059
(3S)-3-[4-[(1-cyclopentylindazol-5-yl)methoxy]phenyl]hex-4-enoic acid
CID 150288929
3-[4-[[4-[(3-pyrazin-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23159946
(3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279827
ethyl 3-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]hex-4-enoate
CID 141479673
3-(4-hydroxyphenyl)hex-4-enoic acid
CID 68735439
(E)-3-[4-[[13-[(1,1-dihydroxythian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]hex-4-enoic acid
CID 118619353
2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 125441615

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[4-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-enoic acid?
The IUPAC name of (3S)-3-[4-[[4-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-enoic acid (CID 141479667) is (3S)-3-[4-[[4-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-enoic acid.
What is the SMILES notation for (3S)-3-[4-[[4-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-enoic acid?
The canonical SMILES for (3S)-3-[4-[[4-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-enoic acid is CC=C[C@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC(c4ccccc4)C3)cc2)cc1.
What is the InChIKey of (3S)-3-[4-[[4-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-enoic acid?
The InChIKey is NGVIBFFQWYETAF-QXPUDEPPSA-N. The full InChI is InChI=1S/C30H33NO3/c1-2-6-27(19-30(32)33)26-13-15-29(16-14-26)34-22-24-11-9-23(10-12-24)20-31-18-17-28(21-31)25-7-4-3-5-8-25/h2-16,27-28H,17-22H2,1H3,(H,32,33)/t27-,28?/m1/s1.
What are the key properties of (3S)-3-[4-[[4-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-enoic acid?
(3S)-3-[4-[[4-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-enoic acid has a molecular weight of 455.60 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[4-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-enoic acid is sourced from PubChem (CID 141479667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).