methyl 3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoate

C37H40N4O4 — CID 14859862

IUPACmethyl 3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoate
SMILESC=CC1=C(C)c2cc3c(C)c(CCC(=O)OC)c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)C(C)=C4CCC(=O)OC)n3C
InChIInChI=1S/C37H40N4O4/c1-10-24-20(3)28-16-32-25(11-2)21(4)30(40-32)18-34-23(6)27(13-15-37(43)45-9)35(41(34)7)19-33-26(12-14-36(42)44-8)22(5)29(39-33)17-31(24)38-28/h10-11,16-19,38H,1-2,12-15H2,3-9H3/b28-16-,29-17-,30-18-,31-17-,32-16-,33-19-,34-18-,35-19-
InChIKeyNGTMVLKUSZWFSS-WDXJLSSMSA-N
MW604.75 g/mol
LogP7.69
Rot. Bonds8

About methyl 3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoate

methyl 3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoate (PubChem CID 14859862) has the molecular formula C37H40N4O4 and a molecular weight of 604.75 g/mol. Its IUPAC name is methyl 3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoate
PubChem CID14859862
Molecular FormulaC37H40N4O4
Molecular Weight604.75 g/mol
Exact Mass604.30
IUPAC Namemethyl 3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoate
SMILESC=CC1=C(C)c2cc3c(C)c(CCC(=O)OC)c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)C(C)=C4CCC(=O)OC)n3C
InChIInChI=1S/C37H40N4O4/c1-10-24-20(3)28-16-32-25(11-2)21(4)30(40-32)18-34-23(6)27(13-15-37(43)45-9)35(41(34)7)19-33-26(12-14-36(42)44-8)22(5)29(39-33)17-31(24)38-28/h10-11,16-19,38H,1-2,12-15H2,3-9H3/b28-16-,29-17-,30-18-,31-17-,32-16-,33-19-,34-18-,35-19-
InChIKeyNGTMVLKUSZWFSS-WDXJLSSMSA-N
XLogP7.69
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 26945
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CID 4971
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CID 321
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CID 5362420
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CID 440776
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CID 71484
CID 71484
CID 11103
CID 11103
CID 15953900
CID 15953900
CID 53627695
CID 53627695
CID 455658
CID 455658
CID 72424
CID 72424
CID 67973
CID 67973

Frequently Asked Questions

What is the IUPAC name of methyl 3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoate (CID 14859862) is methyl 3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoate is C=CC1=C(C)c2cc3c(C)c(CCC(=O)OC)c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)C(C)=C4CCC(=O)OC)n3C.
What is the InChIKey of methyl 3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoate?
The InChIKey is NGTMVLKUSZWFSS-WDXJLSSMSA-N. The full InChI is InChI=1S/C37H40N4O4/c1-10-24-20(3)28-16-32-25(11-2)21(4)30(40-32)18-34-23(6)27(13-15-37(43)45-9)35(41(34)7)19-33-26(12-14-36(42)44-8)22(5)29(39-33)17-31(24)38-28/h10-11,16-19,38H,1-2,12-15H2,3-9H3/b28-16-,29-17-,30-18-,31-17-,32-16-,33-19-,34-18-,35-19-.
What are the key properties of methyl 3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoate?
methyl 3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoate has a molecular weight of 604.75 g/mol, XLogP of 7.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoate is sourced from PubChem (CID 14859862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).