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

C42H40N4O8 — CID 147743044

IUPAC4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid
SMILESCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OC)c(OCCCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)C=C3)cc1OCCCC(=O)O
InChIInChI=1S/C42H40N4O8/c1-51-35-17-7-25(21-37(35)53-19-3-5-39(47)48)41-31-13-9-27(43-31)23-29-11-15-33(45-29)42(34-16-12-30(46-34)24-28-10-14-32(41)44-28)26-8-18-36(52-2)38(22-26)54-20-4-6-40(49)50/h7-11,13-15,17-18,21-24,44-45H,3-6,12,16,19-20H2,1-2H3,(H,47,48)(H,49,50)/b27-23-,28-24-,29-23-,30-24-,41-31-,41-32-,42-33-,42-34-
InChIKeyHASGIEVFTQAZKP-BJJSMMANSA-N
MW728.80 g/mol
LogP8.11
Rot. Bonds14

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

4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid (PubChem CID 147743044) has the molecular formula C42H40N4O8 and a molecular weight of 728.80 g/mol. Its IUPAC name is 4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid
PubChem CID147743044
Molecular FormulaC42H40N4O8
Molecular Weight728.80 g/mol
Exact Mass728.28
IUPAC Name4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid
SMILESCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OC)c(OCCCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)C=C3)cc1OCCCC(=O)O
InChIInChI=1S/C42H40N4O8/c1-51-35-17-7-25(21-37(35)53-19-3-5-39(47)48)41-31-13-9-27(43-31)23-29-11-15-33(45-29)42(34-16-12-30(46-34)24-28-10-14-32(41)44-28)26-8-18-36(52-2)38(22-26)54-20-4-6-40(49)50/h7-11,13-15,17-18,21-24,44-45H,3-6,12,16,19-20H2,1-2H3,(H,47,48)(H,49,50)/b27-23-,28-24-,29-23-,30-24-,41-31-,41-32-,42-33-,42-34-
InChIKeyHASGIEVFTQAZKP-BJJSMMANSA-N
XLogP8.11
TPSA168.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.80
LogP ≤ 58.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid?
The IUPAC name of 4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid (CID 147743044) is 4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid.
What is the SMILES notation for 4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid?
The canonical SMILES for 4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid is COc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OC)c(OCCCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)C=C3)cc1OCCCC(=O)O.
What is the InChIKey of 4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid?
The InChIKey is HASGIEVFTQAZKP-BJJSMMANSA-N. The full InChI is InChI=1S/C42H40N4O8/c1-51-35-17-7-25(21-37(35)53-19-3-5-39(47)48)41-31-13-9-27(43-31)23-29-11-15-33(45-29)42(34-16-12-30(46-34)24-28-10-14-32(41)44-28)26-8-18-36(52-2)38(22-26)54-20-4-6-40(49)50/h7-11,13-15,17-18,21-24,44-45H,3-6,12,16,19-20H2,1-2H3,(H,47,48)(H,49,50)/b27-23-,28-24-,29-23-,30-24-,41-31-,41-32-,42-33-,42-34-.
What are the key properties of 4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid?
4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid has a molecular weight of 728.80 g/mol, XLogP of 8.11, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[15-[3-(3-carboxypropoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 147743044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).