3-[7-[3-(4-carbamoyl-3-methoxy-2-prop-2-enylphenoxy)propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C29H37NO7 — CID 15341850

IUPAC3-[7-[3-(4-carbamoyl-3-methoxy-2-prop-2-enylphenoxy)propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESC=CCc1c(OCCCOc2ccc3c(c2CCC)OC(CCC(=O)O)CC3)ccc(C(N)=O)c1OC
InChIInChI=1S/C29H37NO7/c1-4-7-21-24(14-10-19-9-11-20(37-27(19)21)12-16-26(31)32)35-17-6-18-36-25-15-13-23(29(30)33)28(34-3)22(25)8-5-2/h5,10,13-15,20H,2,4,6-9,11-12,16-18H2,1,3H3,(H2,30,33)(H,31,32)
InChIKeyGGAQPAUZTDEAEP-UHFFFAOYSA-N
MW511.62 g/mol
LogP4.88
Rot. Bonds15

About 3-[7-[3-(4-carbamoyl-3-methoxy-2-prop-2-enylphenoxy)propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid

3-[7-[3-(4-carbamoyl-3-methoxy-2-prop-2-enylphenoxy)propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 15341850) has the molecular formula C29H37NO7 and a molecular weight of 511.62 g/mol. Its IUPAC name is 3-[7-[3-(4-carbamoyl-3-methoxy-2-prop-2-enylphenoxy)propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[3-(4-carbamoyl-3-methoxy-2-prop-2-enylphenoxy)propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID15341850
Molecular FormulaC29H37NO7
Molecular Weight511.62 g/mol
Exact Mass511.26
IUPAC Name3-[7-[3-(4-carbamoyl-3-methoxy-2-prop-2-enylphenoxy)propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESC=CCc1c(OCCCOc2ccc3c(c2CCC)OC(CCC(=O)O)CC3)ccc(C(N)=O)c1OC
InChIInChI=1S/C29H37NO7/c1-4-7-21-24(14-10-19-9-11-20(37-27(19)21)12-16-26(31)32)35-17-6-18-36-25-15-13-23(29(30)33)28(34-3)22(25)8-5-2/h5,10,13-15,20H,2,4,6-9,11-12,16-18H2,1,3H3,(H2,30,33)(H,31,32)
InChIKeyGGAQPAUZTDEAEP-UHFFFAOYSA-N
XLogP4.88
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-(4-carbamoyl-3-methoxy-2-prop-2-enylphenoxy)propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of 3-[7-[3-(4-carbamoyl-3-methoxy-2-prop-2-enylphenoxy)propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 15341850) is 3-[7-[3-(4-carbamoyl-3-methoxy-2-prop-2-enylphenoxy)propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for 3-[7-[3-(4-carbamoyl-3-methoxy-2-prop-2-enylphenoxy)propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for 3-[7-[3-(4-carbamoyl-3-methoxy-2-prop-2-enylphenoxy)propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid is C=CCc1c(OCCCOc2ccc3c(c2CCC)OC(CCC(=O)O)CC3)ccc(C(N)=O)c1OC.
What is the InChIKey of 3-[7-[3-(4-carbamoyl-3-methoxy-2-prop-2-enylphenoxy)propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is GGAQPAUZTDEAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO7/c1-4-7-21-24(14-10-19-9-11-20(37-27(19)21)12-16-26(31)32)35-17-6-18-36-25-15-13-23(29(30)33)28(34-3)22(25)8-5-2/h5,10,13-15,20H,2,4,6-9,11-12,16-18H2,1,3H3,(H2,30,33)(H,31,32).
What are the key properties of 3-[7-[3-(4-carbamoyl-3-methoxy-2-prop-2-enylphenoxy)propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
3-[7-[3-(4-carbamoyl-3-methoxy-2-prop-2-enylphenoxy)propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 511.62 g/mol, XLogP of 4.88, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[3-(4-carbamoyl-3-methoxy-2-prop-2-enylphenoxy)propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 15341850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).