3-[7-(carboxymethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid

C32H36O9 — CID 19922128

IUPAC3-[7-(carboxymethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid
SMILESCCCc1c(OCCCCCOc2ccc3ccc(OCC(=O)O)cc3c2CCC(=O)O)ccc2c1OCCC2=O
InChIInChI=1S/C32H36O9/c1-2-6-25-29(13-10-24-27(33)15-18-40-32(24)25)39-17-5-3-4-16-38-28-12-8-21-7-9-22(41-20-31(36)37)19-26(21)23(28)11-14-30(34)35/h7-10,12-13,19H,2-6,11,14-18,20H2,1H3,(H,34,35)(H,36,37)
InChIKeyYYYBDTYPJSSRKF-UHFFFAOYSA-N
MW564.63 g/mol
LogP5.87
Rot. Bonds16

About 3-[7-(carboxymethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid

3-[7-(carboxymethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid (PubChem CID 19922128) has the molecular formula C32H36O9 and a molecular weight of 564.63 g/mol. Its IUPAC name is 3-[7-(carboxymethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-(carboxymethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid
PubChem CID19922128
Molecular FormulaC32H36O9
Molecular Weight564.63 g/mol
Exact Mass564.24
IUPAC Name3-[7-(carboxymethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid
SMILESCCCc1c(OCCCCCOc2ccc3ccc(OCC(=O)O)cc3c2CCC(=O)O)ccc2c1OCCC2=O
InChIInChI=1S/C32H36O9/c1-2-6-25-29(13-10-24-27(33)15-18-40-32(24)25)39-17-5-3-4-16-38-28-12-8-21-7-9-22(41-20-31(36)37)19-26(21)23(28)11-14-30(34)35/h7-10,12-13,19H,2-6,11,14-18,20H2,1H3,(H,34,35)(H,36,37)
InChIKeyYYYBDTYPJSSRKF-UHFFFAOYSA-N
XLogP5.87
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(carboxymethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[7-(carboxymethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid (CID 19922128) is 3-[7-(carboxymethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[7-(carboxymethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[7-(carboxymethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid is CCCc1c(OCCCCCOc2ccc3ccc(OCC(=O)O)cc3c2CCC(=O)O)ccc2c1OCCC2=O.
What is the InChIKey of 3-[7-(carboxymethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid?
The InChIKey is YYYBDTYPJSSRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O9/c1-2-6-25-29(13-10-24-27(33)15-18-40-32(24)25)39-17-5-3-4-16-38-28-12-8-21-7-9-22(41-20-31(36)37)19-26(21)23(28)11-14-30(34)35/h7-10,12-13,19H,2-6,11,14-18,20H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 3-[7-(carboxymethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid?
3-[7-(carboxymethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid has a molecular weight of 564.63 g/mol, XLogP of 5.87, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(carboxymethoxy)-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 19922128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).