(2S)-2-[4-[(2R)-2-ethenyl-1,2-dihydroacenaphthylen-5-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H29NO3 — CID 144965036

IUPAC(2S)-2-[4-[(2R)-2-ethenyl-1,2-dihydroacenaphthylen-5-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESC=C[C@H]1Cc2cccc3c(-c4c([C@H](OC(C)(C)C)C(=O)O)c(C)nc5ccccc45)ccc1c23
InChIInChI=1S/C30H29NO3/c1-6-18-16-19-10-9-12-21-22(15-14-20(18)26(19)21)27-23-11-7-8-13-24(23)31-17(2)25(27)28(29(32)33)34-30(3,4)5/h6-15,18,28H,1,16H2,2-5H3,(H,32,33)/t18-,28-/m0/s1
InChIKeySTUSKFAPGMNTGJ-JMQGSBJISA-N
MW451.57 g/mol
LogP7.13
Rot. Bonds5

About (2S)-2-[4-[(2R)-2-ethenyl-1,2-dihydroacenaphthylen-5-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-[(2R)-2-ethenyl-1,2-dihydroacenaphthylen-5-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 144965036) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is (2S)-2-[4-[(2R)-2-ethenyl-1,2-dihydroacenaphthylen-5-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(2R)-2-ethenyl-1,2-dihydroacenaphthylen-5-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID144965036
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Name(2S)-2-[4-[(2R)-2-ethenyl-1,2-dihydroacenaphthylen-5-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESC=C[C@H]1Cc2cccc3c(-c4c([C@H](OC(C)(C)C)C(=O)O)c(C)nc5ccccc45)ccc1c23
InChIInChI=1S/C30H29NO3/c1-6-18-16-19-10-9-12-21-22(15-14-20(18)26(19)21)27-23-11-7-8-13-24(23)31-17(2)25(27)28(29(32)33)34-30(3,4)5/h6-15,18,28H,1,16H2,2-5H3,(H,32,33)/t18-,28-/m0/s1
InChIKeySTUSKFAPGMNTGJ-JMQGSBJISA-N
XLogP7.13
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2R)-2-ethenyl-1,2-dihydroacenaphthylen-5-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-[(2R)-2-ethenyl-1,2-dihydroacenaphthylen-5-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 144965036) is (2S)-2-[4-[(2R)-2-ethenyl-1,2-dihydroacenaphthylen-5-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-[(2R)-2-ethenyl-1,2-dihydroacenaphthylen-5-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-[(2R)-2-ethenyl-1,2-dihydroacenaphthylen-5-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is C=C[C@H]1Cc2cccc3c(-c4c([C@H](OC(C)(C)C)C(=O)O)c(C)nc5ccccc45)ccc1c23.
What is the InChIKey of (2S)-2-[4-[(2R)-2-ethenyl-1,2-dihydroacenaphthylen-5-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is STUSKFAPGMNTGJ-JMQGSBJISA-N. The full InChI is InChI=1S/C30H29NO3/c1-6-18-16-19-10-9-12-21-22(15-14-20(18)26(19)21)27-23-11-7-8-13-24(23)31-17(2)25(27)28(29(32)33)34-30(3,4)5/h6-15,18,28H,1,16H2,2-5H3,(H,32,33)/t18-,28-/m0/s1.
What are the key properties of (2S)-2-[4-[(2R)-2-ethenyl-1,2-dihydroacenaphthylen-5-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-[(2R)-2-ethenyl-1,2-dihydroacenaphthylen-5-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 451.57 g/mol, XLogP of 7.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2R)-2-ethenyl-1,2-dihydroacenaphthylen-5-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 144965036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).