2-[3-ethoxy-4-[5-fluoro-2-[2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid

C30H29F2NO5 — CID 71598724

IUPAC2-[3-ethoxy-4-[5-fluoro-2-[2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
SMILESCCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)CC1CCOc3cc(F)ccc31)CC2
InChIInChI=1S/C30H29F2NO5/c1-2-37-27-13-18(14-30(35)36)3-5-24(27)22-7-8-26(32)23-9-11-33(17-25(22)23)29(34)15-19-10-12-38-28-16-20(31)4-6-21(19)28/h3-8,13,16,19H,2,9-12,14-15,17H2,1H3,(H,35,36)
InChIKeyOMKXTCKXXUSPSD-UHFFFAOYSA-N
MW521.56 g/mol
LogP5.50
Rot. Bonds7

About 2-[3-ethoxy-4-[5-fluoro-2-[2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid

2-[3-ethoxy-4-[5-fluoro-2-[2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid (PubChem CID 71598724) has the molecular formula C30H29F2NO5 and a molecular weight of 521.56 g/mol. Its IUPAC name is 2-[3-ethoxy-4-[5-fluoro-2-[2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-ethoxy-4-[5-fluoro-2-[2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
PubChem CID71598724
Molecular FormulaC30H29F2NO5
Molecular Weight521.56 g/mol
Exact Mass521.20
IUPAC Name2-[3-ethoxy-4-[5-fluoro-2-[2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
SMILESCCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)CC1CCOc3cc(F)ccc31)CC2
InChIInChI=1S/C30H29F2NO5/c1-2-37-27-13-18(14-30(35)36)3-5-24(27)22-7-8-26(32)23-9-11-33(17-25(22)23)29(34)15-19-10-12-38-28-16-20(31)4-6-21(19)28/h3-8,13,16,19H,2,9-12,14-15,17H2,1H3,(H,35,36)
InChIKeyOMKXTCKXXUSPSD-UHFFFAOYSA-N
XLogP5.50
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyphenyl]acetic acid
CID 10645625
{2'-[(Benzyloxycarbonyl-ethyl-amino)-methyl]-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl}-acetic acid
CID 44159530
2-[3-[2-[[(3,5-Difluorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 44159770
2-[3-[2-[[Ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 44159771
2-[3-[2-[[Benzyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 56924869
2-[4-Methoxy-3-[2-[[methoxycarbonyl(2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 56924870
2-[4-[2-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-3-ethoxyphenyl]acetic acid
CID 89648445
2-[4-[2-[2-(3,4-dihydro-1H-isochromen-4-yl)acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-3-ethoxyphenyl]acetic acid
CID 89648466
2-[3-[2-[2-(3,4-dihydro-1H-isochromen-4-yl)acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-propan-2-yloxyphenyl]acetic acid
CID 89648527
2-[4-[2-[2-(3,4-dihydro-2H-chromen-4-yl)acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-3-methoxyphenyl]acetic acid
CID 89648547
2-[4-(2,2-difluoroethoxy)-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 89648587
2-[3-ethoxy-4-[5-fluoro-2-[(3R)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
CID 89648592

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxy-4-[5-fluoro-2-[2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-ethoxy-4-[5-fluoro-2-[2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid (CID 71598724) is 2-[3-ethoxy-4-[5-fluoro-2-[2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-ethoxy-4-[5-fluoro-2-[2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-ethoxy-4-[5-fluoro-2-[2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid is CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)CC1CCOc3cc(F)ccc31)CC2.
What is the InChIKey of 2-[3-ethoxy-4-[5-fluoro-2-[2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid?
The InChIKey is OMKXTCKXXUSPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2NO5/c1-2-37-27-13-18(14-30(35)36)3-5-24(27)22-7-8-26(32)23-9-11-33(17-25(22)23)29(34)15-19-10-12-38-28-16-20(31)4-6-21(19)28/h3-8,13,16,19H,2,9-12,14-15,17H2,1H3,(H,35,36).
What are the key properties of 2-[3-ethoxy-4-[5-fluoro-2-[2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid?
2-[3-ethoxy-4-[5-fluoro-2-[2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid has a molecular weight of 521.56 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethoxy-4-[5-fluoro-2-[2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid is sourced from PubChem (CID 71598724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).