4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]butanoic acid

C40H36N4O6 — CID 155547569

IUPAC4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc(OCCCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)C=C3)c1
InChIInChI=1S/C40H36N4O6/c45-37(46)9-3-19-49-31-7-1-5-25(21-31)39-33-15-11-27(41-33)23-29-13-17-35(43-29)40(26-6-2-8-32(22-26)50-20-4-10-38(47)48)36-18-14-30(44-36)24-28-12-16-34(39)42-28/h1-2,5-8,11-13,15-17,21-24,42-43H,3-4,9-10,14,18-20H2,(H,45,46)(H,47,48)/b27-23-,28-24-,29-23-,30-24-,39-33-,39-34-,40-35-,40-36-
InChIKeyUKDVAMUMIFPQEM-OXMALSCHSA-N
MW668.75 g/mol
LogP8.09
Rot. Bonds12

About 4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]butanoic acid

4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]butanoic acid (PubChem CID 155547569) has the molecular formula C40H36N4O6 and a molecular weight of 668.75 g/mol. Its IUPAC name is 4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]butanoic acid
PubChem CID155547569
Molecular FormulaC40H36N4O6
Molecular Weight668.75 g/mol
Exact Mass668.26
IUPAC Name4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc(OCCCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)C=C3)c1
InChIInChI=1S/C40H36N4O6/c45-37(46)9-3-19-49-31-7-1-5-25(21-31)39-33-15-11-27(41-33)23-29-13-17-35(43-29)40(26-6-2-8-32(22-26)50-20-4-10-38(47)48)36-18-14-30(44-36)24-28-12-16-34(39)42-28/h1-2,5-8,11-13,15-17,21-24,42-43H,3-4,9-10,14,18-20H2,(H,45,46)(H,47,48)/b27-23-,28-24-,29-23-,30-24-,39-33-,39-34-,40-35-,40-36-
InChIKeyUKDVAMUMIFPQEM-OXMALSCHSA-N
XLogP8.09
TPSA150.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 58.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]butanoic 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 4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]butanoic acid?
The IUPAC name of 4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]butanoic acid (CID 155547569) is 4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]butanoic acid?
The canonical SMILES for 4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc(OCCCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)C=C3)c1.
What is the InChIKey of 4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]butanoic acid?
The InChIKey is UKDVAMUMIFPQEM-OXMALSCHSA-N. The full InChI is InChI=1S/C40H36N4O6/c45-37(46)9-3-19-49-31-7-1-5-25(21-31)39-33-15-11-27(41-33)23-29-13-17-35(43-29)40(26-6-2-8-32(22-26)50-20-4-10-38(47)48)36-18-14-30(44-36)24-28-12-16-34(39)42-28/h1-2,5-8,11-13,15-17,21-24,42-43H,3-4,9-10,14,18-20H2,(H,45,46)(H,47,48)/b27-23-,28-24-,29-23-,30-24-,39-33-,39-34-,40-35-,40-36-.
What are the key properties of 4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]butanoic acid?
4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]butanoic acid has a molecular weight of 668.75 g/mol, XLogP of 8.09, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[15-[3-(3-carboxypropoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]butanoic acid is sourced from PubChem (CID 155547569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).