2-[(4S)-6-[(4S)-4-(carboxymethyl)-7-(2-chloro-4-cyanophenoxy)-3,4-dihydro-2H-chromen-2-yl]-7-(4-cyano-3,5-dimethylphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid

C38H31ClN2O8 — CID 143665461

IUPAC2-[(4S)-6-[(4S)-4-(carboxymethyl)-7-(2-chloro-4-cyanophenoxy)-3,4-dihydro-2H-chromen-2-yl]-7-(4-cyano-3,5-dimethylphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid
SMILESCc1cc(Oc2cc3c(cc2C2C[C@@H](CC(=O)O)c4ccc(Oc5ccc(C#N)cc5Cl)cc4O2)[C@H](CC(=O)O)CCO3)cc(C)c1C#N
InChIInChI=1S/C38H31ClN2O8/c1-20-9-26(10-21(2)30(20)19-41)48-36-17-33-28(23(7-8-46-33)13-37(42)43)16-29(36)34-12-24(14-38(44)45)27-5-4-25(15-35(27)49-34)47-32-6-3-22(18-40)11-31(32)39/h3-6,9-11,15-17,23-24,34H,7-8,12-14H2,1-2H3,(H,42,43)(H,44,45)/t23-,24-,34?/m0/s1
InChIKeyFTGZXKIDWVIARE-DSETXQTNSA-N
MW679.13 g/mol
LogP8.71
Rot. Bonds9

About 2-[(4S)-6-[(4S)-4-(carboxymethyl)-7-(2-chloro-4-cyanophenoxy)-3,4-dihydro-2H-chromen-2-yl]-7-(4-cyano-3,5-dimethylphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid

2-[(4S)-6-[(4S)-4-(carboxymethyl)-7-(2-chloro-4-cyanophenoxy)-3,4-dihydro-2H-chromen-2-yl]-7-(4-cyano-3,5-dimethylphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid (PubChem CID 143665461) has the molecular formula C38H31ClN2O8 and a molecular weight of 679.13 g/mol. Its IUPAC name is 2-[(4S)-6-[(4S)-4-(carboxymethyl)-7-(2-chloro-4-cyanophenoxy)-3,4-dihydro-2H-chromen-2-yl]-7-(4-cyano-3,5-dimethylphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-6-[(4S)-4-(carboxymethyl)-7-(2-chloro-4-cyanophenoxy)-3,4-dihydro-2H-chromen-2-yl]-7-(4-cyano-3,5-dimethylphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid
PubChem CID143665461
Molecular FormulaC38H31ClN2O8
Molecular Weight679.13 g/mol
Exact Mass678.18
IUPAC Name2-[(4S)-6-[(4S)-4-(carboxymethyl)-7-(2-chloro-4-cyanophenoxy)-3,4-dihydro-2H-chromen-2-yl]-7-(4-cyano-3,5-dimethylphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid
SMILESCc1cc(Oc2cc3c(cc2C2C[C@@H](CC(=O)O)c4ccc(Oc5ccc(C#N)cc5Cl)cc4O2)[C@H](CC(=O)O)CCO3)cc(C)c1C#N
InChIInChI=1S/C38H31ClN2O8/c1-20-9-26(10-21(2)30(20)19-41)48-36-17-33-28(23(7-8-46-33)13-37(42)43)16-29(36)34-12-24(14-38(44)45)27-5-4-25(15-35(27)49-34)47-32-6-3-22(18-40)11-31(32)39/h3-6,9-11,15-17,23-24,34H,7-8,12-14H2,1-2H3,(H,42,43)(H,44,45)/t23-,24-,34?/m0/s1
InChIKeyFTGZXKIDWVIARE-DSETXQTNSA-N
XLogP8.71
TPSA159.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.13
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(4S)-6-[(4S)-4-(carboxymethyl)-7-(2-chloro-4-cyanophenoxy)-3,4-dihydro-2H-chromen-2-yl]-7-(4-cyano-3,5-dimethylphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-[(4S)-4-(carboxymethyl)-7-(2-chloro-4-cyanophenoxy)-3,4-dihydro-2H-chromen-2-yl]-7-(4-cyano-3,5-dimethylphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-6-[(4S)-4-(carboxymethyl)-7-(2-chloro-4-cyanophenoxy)-3,4-dihydro-2H-chromen-2-yl]-7-(4-cyano-3,5-dimethylphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid (CID 143665461) is 2-[(4S)-6-[(4S)-4-(carboxymethyl)-7-(2-chloro-4-cyanophenoxy)-3,4-dihydro-2H-chromen-2-yl]-7-(4-cyano-3,5-dimethylphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-6-[(4S)-4-(carboxymethyl)-7-(2-chloro-4-cyanophenoxy)-3,4-dihydro-2H-chromen-2-yl]-7-(4-cyano-3,5-dimethylphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-6-[(4S)-4-(carboxymethyl)-7-(2-chloro-4-cyanophenoxy)-3,4-dihydro-2H-chromen-2-yl]-7-(4-cyano-3,5-dimethylphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid is Cc1cc(Oc2cc3c(cc2C2C[C@@H](CC(=O)O)c4ccc(Oc5ccc(C#N)cc5Cl)cc4O2)[C@H](CC(=O)O)CCO3)cc(C)c1C#N.
What is the InChIKey of 2-[(4S)-6-[(4S)-4-(carboxymethyl)-7-(2-chloro-4-cyanophenoxy)-3,4-dihydro-2H-chromen-2-yl]-7-(4-cyano-3,5-dimethylphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid?
The InChIKey is FTGZXKIDWVIARE-DSETXQTNSA-N. The full InChI is InChI=1S/C38H31ClN2O8/c1-20-9-26(10-21(2)30(20)19-41)48-36-17-33-28(23(7-8-46-33)13-37(42)43)16-29(36)34-12-24(14-38(44)45)27-5-4-25(15-35(27)49-34)47-32-6-3-22(18-40)11-31(32)39/h3-6,9-11,15-17,23-24,34H,7-8,12-14H2,1-2H3,(H,42,43)(H,44,45)/t23-,24-,34?/m0/s1.
What are the key properties of 2-[(4S)-6-[(4S)-4-(carboxymethyl)-7-(2-chloro-4-cyanophenoxy)-3,4-dihydro-2H-chromen-2-yl]-7-(4-cyano-3,5-dimethylphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid?
2-[(4S)-6-[(4S)-4-(carboxymethyl)-7-(2-chloro-4-cyanophenoxy)-3,4-dihydro-2H-chromen-2-yl]-7-(4-cyano-3,5-dimethylphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid has a molecular weight of 679.13 g/mol, XLogP of 8.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-6-[(4S)-4-(carboxymethyl)-7-(2-chloro-4-cyanophenoxy)-3,4-dihydro-2H-chromen-2-yl]-7-(4-cyano-3,5-dimethylphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid is sourced from PubChem (CID 143665461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).