(E)-3-(3,5-dihydroxyphenyl)-1-[12-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-en-1-one

C42H38N4O6 — CID 46888629

IUPAC(E)-3-(3,5-dihydroxyphenyl)-1-[12-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-en-1-one
SMILESCC1(C)Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C(=O)/C=C/c1cc(O)cc(O)c1)CC4(C)C)cc3C(=O)/C=C/c1cc(O)cc(O)c1
InChIInChI=1S/C42H38N4O6/c1-41(2)21-27-15-35-34(38(52)8-6-24-11-31(49)20-32(50)12-24)14-26(44-35)18-40-42(3,4)22-28(46-40)16-36-33(13-25(43-36)17-39(41)45-27)37(51)7-5-23-9-29(47)19-30(48)10-23/h5-20,43-44,47-50H,21-22H2,1-4H3/b7-5+,8-6+,25-17-,26-18-,27-15-,28-16-,35-15-,36-16-,39-17-,40-18-
InChIKeyHVVMSIDZVJYXDV-DSVJUWLASA-N
MW694.79 g/mol
LogP7.97
Rot. Bonds6

About (E)-3-(3,5-dihydroxyphenyl)-1-[12-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-en-1-one

(E)-3-(3,5-dihydroxyphenyl)-1-[12-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-en-1-one (PubChem CID 46888629) has the molecular formula C42H38N4O6 and a molecular weight of 694.79 g/mol. Its IUPAC name is (E)-3-(3,5-dihydroxyphenyl)-1-[12-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dihydroxyphenyl)-1-[12-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-en-1-one
PubChem CID46888629
Molecular FormulaC42H38N4O6
Molecular Weight694.79 g/mol
Exact Mass694.28
IUPAC Name(E)-3-(3,5-dihydroxyphenyl)-1-[12-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-en-1-one
SMILESCC1(C)Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C(=O)/C=C/c1cc(O)cc(O)c1)CC4(C)C)cc3C(=O)/C=C/c1cc(O)cc(O)c1
InChIInChI=1S/C42H38N4O6/c1-41(2)21-27-15-35-34(38(52)8-6-24-11-31(49)20-32(50)12-24)14-26(44-35)18-40-42(3,4)22-28(46-40)16-36-33(13-25(43-36)17-39(41)45-27)37(51)7-5-23-9-29(47)19-30(48)10-23/h5-20,43-44,47-50H,21-22H2,1-4H3/b7-5+,8-6+,25-17-,26-18-,27-15-,28-16-,35-15-,36-16-,39-17-,40-18-
InChIKeyHVVMSIDZVJYXDV-DSVJUWLASA-N
XLogP7.97
TPSA172.42 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.79
LogP ≤ 57.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(3,5-dihydroxyphenyl)-1-[12-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dihydroxyphenyl)-1-[12-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dihydroxyphenyl)-1-[12-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-en-1-one (CID 46888629) is (E)-3-(3,5-dihydroxyphenyl)-1-[12-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dihydroxyphenyl)-1-[12-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dihydroxyphenyl)-1-[12-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-en-1-one is CC1(C)Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C(=O)/C=C/c1cc(O)cc(O)c1)CC4(C)C)cc3C(=O)/C=C/c1cc(O)cc(O)c1.
What is the InChIKey of (E)-3-(3,5-dihydroxyphenyl)-1-[12-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-en-1-one?
The InChIKey is HVVMSIDZVJYXDV-DSVJUWLASA-N. The full InChI is InChI=1S/C42H38N4O6/c1-41(2)21-27-15-35-34(38(52)8-6-24-11-31(49)20-32(50)12-24)14-26(44-35)18-40-42(3,4)22-28(46-40)16-36-33(13-25(43-36)17-39(41)45-27)37(51)7-5-23-9-29(47)19-30(48)10-23/h5-20,43-44,47-50H,21-22H2,1-4H3/b7-5+,8-6+,25-17-,26-18-,27-15-,28-16-,35-15-,36-16-,39-17-,40-18-.
What are the key properties of (E)-3-(3,5-dihydroxyphenyl)-1-[12-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-en-1-one?
(E)-3-(3,5-dihydroxyphenyl)-1-[12-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-en-1-one has a molecular weight of 694.79 g/mol, XLogP of 7.97, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dihydroxyphenyl)-1-[12-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 46888629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).