methyl 3-(3,7,7,12,13,17,18-heptamethyl-10-phenyl-23,24-dihydro-8H-porphyrin-2-yl)propanoate

C37H40N4O2 — CID 177426174

IUPACmethyl 3-(3,7,7,12,13,17,18-heptamethyl-10-phenyl-23,24-dihydro-8H-porphyrin-2-yl)propanoate
SMILESCOC(=O)CCC1=C(C)c2cc3nc(c(-c4ccccc4)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5C)c(C)c4C)CC3(C)C
InChIInChI=1S/C37H40N4O2/c1-20-21(2)28-17-31-26(14-15-34(42)43-8)24(5)30(39-31)18-33-37(6,7)19-32(40-33)35(25-12-10-9-11-13-25)36-23(4)22(3)29(41-36)16-27(20)38-28/h9-13,16-18,38,41H,14-15,19H2,1-8H3/b27-16-,28-17-,29-16-,30-18-,31-17-,33-18-,35-32-,36-35-
InChIKeyBLYQYEQXIVVFGW-IUVNEIHSSA-N
MW572.75 g/mol
LogP8.62
Rot. Bonds4

About methyl 3-(3,7,7,12,13,17,18-heptamethyl-10-phenyl-23,24-dihydro-8H-porphyrin-2-yl)propanoate

methyl 3-(3,7,7,12,13,17,18-heptamethyl-10-phenyl-23,24-dihydro-8H-porphyrin-2-yl)propanoate (PubChem CID 177426174) has the molecular formula C37H40N4O2 and a molecular weight of 572.75 g/mol. Its IUPAC name is methyl 3-(3,7,7,12,13,17,18-heptamethyl-10-phenyl-23,24-dihydro-8H-porphyrin-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,7,7,12,13,17,18-heptamethyl-10-phenyl-23,24-dihydro-8H-porphyrin-2-yl)propanoate
PubChem CID177426174
Molecular FormulaC37H40N4O2
Molecular Weight572.75 g/mol
Exact Mass572.32
IUPAC Namemethyl 3-(3,7,7,12,13,17,18-heptamethyl-10-phenyl-23,24-dihydro-8H-porphyrin-2-yl)propanoate
SMILESCOC(=O)CCC1=C(C)c2cc3nc(c(-c4ccccc4)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5C)c(C)c4C)CC3(C)C
InChIInChI=1S/C37H40N4O2/c1-20-21(2)28-17-31-26(14-15-34(42)43-8)24(5)30(39-31)18-33-37(6,7)19-32(40-33)35(25-12-10-9-11-13-25)36-23(4)22(3)29(41-36)16-27(20)38-28/h9-13,16-18,38,41H,14-15,19H2,1-8H3/b27-16-,28-17-,29-16-,30-18-,31-17-,33-18-,35-32-,36-35-
InChIKeyBLYQYEQXIVVFGW-IUVNEIHSSA-N
XLogP8.62
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-(3,7,7,12,13,17,18-heptamethyl-10-phenyl-23,24-dihydro-8H-porphyrin-2-yl)propanoate with MolForge

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Related Compounds

3,3,7,8,10,13,13,17,18-nonamethyl-20-phenyl-2,12,22,24-tetrahydroporphyrin
CID 164676793
methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
CID 11801640
methyl 11-[18-(11-methoxy-11-oxoundecyl)-3,7,8,10,13,13,17-heptamethyl-21,24-dihydro-12H-porphyrin-2-yl]undecanoate
CID 11657888
methyl 3-[8,13,20-tribenzoyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 10919972
methyl 3-[22-(3-methoxy-3-oxopropyl)-5,23-dimethyl-37,38,39,40-tetrazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.010,15.027,36.028,33]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27(36),28,30,32,34-nonadecaen-4-yl]propanoate
CID 135440245
3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-disulfo-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 10372439
2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid
CID 101074035
methyl 3-[18-(3-methoxy-3-oxopropyl)-8,13-bis[1-(4-methoxyphenyl)ethenyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 11411895
methyl 3-[7,12-diethyl-3-(3-methoxy-3-oxopropyl)-8,13,17,18-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 164679333
methyl 3-(8-bromo-13,18-diethyl-3,7,12,17-tetramethyl-22,24-dihydroporphyrin-2-yl)propanoate
CID 23264045
methyl 3-[7-(2-chloroethyl)-17-ethyl-13-(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
CID 46222717
(19R,20R,21R)-5-ethenyl-20-methoxycarbonyl-10,14-bis(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),23-undecaene-21-carboxylic acid
CID 177427266

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,7,7,12,13,17,18-heptamethyl-10-phenyl-23,24-dihydro-8H-porphyrin-2-yl)propanoate?
The IUPAC name of methyl 3-(3,7,7,12,13,17,18-heptamethyl-10-phenyl-23,24-dihydro-8H-porphyrin-2-yl)propanoate (CID 177426174) is methyl 3-(3,7,7,12,13,17,18-heptamethyl-10-phenyl-23,24-dihydro-8H-porphyrin-2-yl)propanoate.
What is the SMILES notation for methyl 3-(3,7,7,12,13,17,18-heptamethyl-10-phenyl-23,24-dihydro-8H-porphyrin-2-yl)propanoate?
The canonical SMILES for methyl 3-(3,7,7,12,13,17,18-heptamethyl-10-phenyl-23,24-dihydro-8H-porphyrin-2-yl)propanoate is COC(=O)CCC1=C(C)c2cc3nc(c(-c4ccccc4)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5C)c(C)c4C)CC3(C)C.
What is the InChIKey of methyl 3-(3,7,7,12,13,17,18-heptamethyl-10-phenyl-23,24-dihydro-8H-porphyrin-2-yl)propanoate?
The InChIKey is BLYQYEQXIVVFGW-IUVNEIHSSA-N. The full InChI is InChI=1S/C37H40N4O2/c1-20-21(2)28-17-31-26(14-15-34(42)43-8)24(5)30(39-31)18-33-37(6,7)19-32(40-33)35(25-12-10-9-11-13-25)36-23(4)22(3)29(41-36)16-27(20)38-28/h9-13,16-18,38,41H,14-15,19H2,1-8H3/b27-16-,28-17-,29-16-,30-18-,31-17-,33-18-,35-32-,36-35-.
What are the key properties of methyl 3-(3,7,7,12,13,17,18-heptamethyl-10-phenyl-23,24-dihydro-8H-porphyrin-2-yl)propanoate?
methyl 3-(3,7,7,12,13,17,18-heptamethyl-10-phenyl-23,24-dihydro-8H-porphyrin-2-yl)propanoate has a molecular weight of 572.75 g/mol, XLogP of 8.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,7,7,12,13,17,18-heptamethyl-10-phenyl-23,24-dihydro-8H-porphyrin-2-yl)propanoate is sourced from PubChem (CID 177426174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).