(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylbenzo[h]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H29NO4 — CID 90645036

IUPAC(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylbenzo[h]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(ccc3ccccc32)c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H29NO4/c1-17-24(27(28(31)32)34-29(2,3)4)25(20-12-14-23-19(16-20)9-7-15-33-23)22-13-11-18-8-5-6-10-21(18)26(22)30-17/h5-6,8,10-14,16,27H,7,9,15H2,1-4H3,(H,31,32)/t27-/m0/s1
InChIKeyILBUHYAVBSVXKM-MHZLTWQESA-N
MW455.55 g/mol
LogP6.63
Rot. Bonds4

About (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylbenzo[h]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylbenzo[h]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90645036) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylbenzo[h]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylbenzo[h]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90645036
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylbenzo[h]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(ccc3ccccc32)c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H29NO4/c1-17-24(27(28(31)32)34-29(2,3)4)25(20-12-14-23-19(16-20)9-7-15-33-23)22-13-11-18-8-5-6-10-21(18)26(22)30-17/h5-6,8,10-14,16,27H,7,9,15H2,1-4H3,(H,31,32)/t27-/m0/s1
InChIKeyILBUHYAVBSVXKM-MHZLTWQESA-N
XLogP6.63
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylbenzo[h]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylbenzo[h]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90645036) is (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylbenzo[h]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylbenzo[h]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylbenzo[h]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(ccc3ccccc32)c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylbenzo[h]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ILBUHYAVBSVXKM-MHZLTWQESA-N. The full InChI is InChI=1S/C29H29NO4/c1-17-24(27(28(31)32)34-29(2,3)4)25(20-12-14-23-19(16-20)9-7-15-33-23)22-13-11-18-8-5-6-10-21(18)26(22)30-17/h5-6,8,10-14,16,27H,7,9,15H2,1-4H3,(H,31,32)/t27-/m0/s1.
What are the key properties of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylbenzo[h]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylbenzo[h]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 455.55 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylbenzo[h]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90645036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).