3,3-bis(4-chlorophenyl)-3-[2-[4-(dimethylamino)phenyl]ethoxy]-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]propanoic acid

C33H33Cl2N3O5 — CID 18756241

IUPAC3,3-bis(4-chlorophenyl)-3-[2-[4-(dimethylamino)phenyl]ethoxy]-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]propanoic acid
SMILESCOc1nc(OC(C(=O)O)C(OCCc2ccc(N(C)C)cc2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)nc2c1CCC2
InChIInChI=1S/C33H33Cl2N3O5/c1-38(2)26-17-7-21(8-18-26)19-20-42-33(22-9-13-24(34)14-10-22,23-11-15-25(35)16-12-23)29(31(39)40)43-32-36-28-6-4-5-27(28)30(37-32)41-3/h7-18,29H,4-6,19-20H2,1-3H3,(H,39,40)
InChIKeyDUVUGWHCFMFWEX-UHFFFAOYSA-N
MW622.55 g/mol
LogP6.38
Rot. Bonds12

About 3,3-bis(4-chlorophenyl)-3-[2-[4-(dimethylamino)phenyl]ethoxy]-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]propanoic acid

3,3-bis(4-chlorophenyl)-3-[2-[4-(dimethylamino)phenyl]ethoxy]-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]propanoic acid (PubChem CID 18756241) has the molecular formula C33H33Cl2N3O5 and a molecular weight of 622.55 g/mol. Its IUPAC name is 3,3-bis(4-chlorophenyl)-3-[2-[4-(dimethylamino)phenyl]ethoxy]-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name3,3-bis(4-chlorophenyl)-3-[2-[4-(dimethylamino)phenyl]ethoxy]-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]propanoic acid
PubChem CID18756241
Molecular FormulaC33H33Cl2N3O5
Molecular Weight622.55 g/mol
Exact Mass621.18
IUPAC Name3,3-bis(4-chlorophenyl)-3-[2-[4-(dimethylamino)phenyl]ethoxy]-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]propanoic acid
SMILESCOc1nc(OC(C(=O)O)C(OCCc2ccc(N(C)C)cc2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)nc2c1CCC2
InChIInChI=1S/C33H33Cl2N3O5/c1-38(2)26-17-7-21(8-18-26)19-20-42-33(22-9-13-24(34)14-10-22,23-11-15-25(35)16-12-23)29(31(39)40)43-32-36-28-6-4-5-27(28)30(37-32)41-3/h7-18,29H,4-6,19-20H2,1-3H3,(H,39,40)
InChIKeyDUVUGWHCFMFWEX-UHFFFAOYSA-N
XLogP6.38
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.55
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 3,3-bis(4-chlorophenyl)-3-[2-[4-(dimethylamino)phenyl]ethoxy]-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]propanoic acid with MolForge

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Related Compounds

3-amino-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]-3,3-diphenylpropanoic acid
CID 142645035
3-[3-(4-chlorophenyl)propoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 18756226
3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid
CID 46190839
4-methoxy-5,6,7,8-tetrahydroquinazoline-2-carboxylic acid
CID 105461530
2,4-dimethoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 156555750
4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid
CID 66812492
7-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]sulfonylheptanoic acid
CID 23047844
3-(4-chlorophenyl)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]propan-1-one
CID 108536950
2-(4-methoxyphenyl)ethyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839905
(2S,3R)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-phenyl-3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 40884433
3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,6-diphenylhexanoic acid
CID 139894124
(2S)-3-[2-(benzylamino)-2-oxoethoxy]-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid
CID 70027533

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-chlorophenyl)-3-[2-[4-(dimethylamino)phenyl]ethoxy]-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]propanoic acid?
The IUPAC name of 3,3-bis(4-chlorophenyl)-3-[2-[4-(dimethylamino)phenyl]ethoxy]-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]propanoic acid (CID 18756241) is 3,3-bis(4-chlorophenyl)-3-[2-[4-(dimethylamino)phenyl]ethoxy]-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]propanoic acid.
What is the SMILES notation for 3,3-bis(4-chlorophenyl)-3-[2-[4-(dimethylamino)phenyl]ethoxy]-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]propanoic acid?
The canonical SMILES for 3,3-bis(4-chlorophenyl)-3-[2-[4-(dimethylamino)phenyl]ethoxy]-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]propanoic acid is COc1nc(OC(C(=O)O)C(OCCc2ccc(N(C)C)cc2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)nc2c1CCC2.
What is the InChIKey of 3,3-bis(4-chlorophenyl)-3-[2-[4-(dimethylamino)phenyl]ethoxy]-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]propanoic acid?
The InChIKey is DUVUGWHCFMFWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2N3O5/c1-38(2)26-17-7-21(8-18-26)19-20-42-33(22-9-13-24(34)14-10-22,23-11-15-25(35)16-12-23)29(31(39)40)43-32-36-28-6-4-5-27(28)30(37-32)41-3/h7-18,29H,4-6,19-20H2,1-3H3,(H,39,40).
What are the key properties of 3,3-bis(4-chlorophenyl)-3-[2-[4-(dimethylamino)phenyl]ethoxy]-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]propanoic acid?
3,3-bis(4-chlorophenyl)-3-[2-[4-(dimethylamino)phenyl]ethoxy]-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]propanoic acid has a molecular weight of 622.55 g/mol, XLogP of 6.38, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-chlorophenyl)-3-[2-[4-(dimethylamino)phenyl]ethoxy]-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]propanoic acid is sourced from PubChem (CID 18756241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).