3-[6-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(methylcarbamoyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C31H41NO7 — CID 22943552

IUPAC3-[6-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(methylcarbamoyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCCCc1cc(OCCCOc2ccc(C(=O)NC)c(OC)c2CC2CC2)cc2c1OC(CCC(=O)O)CC2
InChIInChI=1S/C31H41NO7/c1-4-6-21-18-24(19-22-9-10-23(39-29(21)22)11-14-28(33)34)37-15-5-16-38-27-13-12-25(31(35)32-2)30(36-3)26(27)17-20-7-8-20/h12-13,18-20,23H,4-11,14-17H2,1-3H3,(H,32,35)(H,33,34)
InChIKeySPIHFACQGNUWSU-UHFFFAOYSA-N
MW539.67 g/mol
LogP5.37
Rot. Bonds15

About 3-[6-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(methylcarbamoyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid

3-[6-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(methylcarbamoyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 22943552) has the molecular formula C31H41NO7 and a molecular weight of 539.67 g/mol. Its IUPAC name is 3-[6-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(methylcarbamoyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(methylcarbamoyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID22943552
Molecular FormulaC31H41NO7
Molecular Weight539.67 g/mol
Exact Mass539.29
IUPAC Name3-[6-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(methylcarbamoyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCCCc1cc(OCCCOc2ccc(C(=O)NC)c(OC)c2CC2CC2)cc2c1OC(CCC(=O)O)CC2
InChIInChI=1S/C31H41NO7/c1-4-6-21-18-24(19-22-9-10-23(39-29(21)22)11-14-28(33)34)37-15-5-16-38-27-13-12-25(31(35)32-2)30(36-3)26(27)17-20-7-8-20/h12-13,18-20,23H,4-11,14-17H2,1-3H3,(H,32,35)(H,33,34)
InChIKeySPIHFACQGNUWSU-UHFFFAOYSA-N
XLogP5.37
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.67
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[6-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(methylcarbamoyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(methylcarbamoyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of 3-[6-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(methylcarbamoyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 22943552) is 3-[6-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(methylcarbamoyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(methylcarbamoyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for 3-[6-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(methylcarbamoyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid is CCCc1cc(OCCCOc2ccc(C(=O)NC)c(OC)c2CC2CC2)cc2c1OC(CCC(=O)O)CC2.
What is the InChIKey of 3-[6-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(methylcarbamoyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is SPIHFACQGNUWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO7/c1-4-6-21-18-24(19-22-9-10-23(39-29(21)22)11-14-28(33)34)37-15-5-16-38-27-13-12-25(31(35)32-2)30(36-3)26(27)17-20-7-8-20/h12-13,18-20,23H,4-11,14-17H2,1-3H3,(H,32,35)(H,33,34).
What are the key properties of 3-[6-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(methylcarbamoyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
3-[6-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(methylcarbamoyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 539.67 g/mol, XLogP of 5.37, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(methylcarbamoyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 22943552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).