(1E,6E)-1-[4-(hydroxymethyl)phenyl]-7-(4-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]-5-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrocyclohexan-1-one;[4-[(E)-2-nitroethenyl]phenyl]methanol

C60H58N2O13 — CID 159934472

IUPAC(1E,6E)-1-[4-(hydroxymethyl)phenyl]-7-(4-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]-5-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrocyclohexan-1-one;[4-[(E)-2-nitroethenyl]phenyl]methanol
SMILESCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(CO)cc2)cc1.COc1ccc(C2CC(=O)C(C(=O)/C=C/c3ccc(CO)cc3)C(c3ccc(C)cc3)C2[N+](=O)[O-])cc1.O=[N+]([O-])/C=C/c1ccc(CO)cc1
InChIInChI=1S/C30H29NO6.C21H20O4.C9H9NO3/c1-19-3-10-23(11-4-19)28-29(26(33)16-9-20-5-7-21(18-32)8-6-20)27(34)17-25(30(28)31(35)36)22-12-14-24(37-2)15-13-22;1-25-21-12-8-17(9-13-21)7-11-20(24)14-19(23)10-6-16-2-4-18(15-22)5-3-16;11-7-9-3-1-8(2-4-9)5-6-10(12)13/h3-16,25,28-30,32H,17-18H2,1-2H3;2-13,22H,14-15H2,1H3;1-6,11H,7H2/b16-9+;10-6+,11-7+;6-5+
InChIKeyOABHEEYZSPIEDI-CDSOENIJSA-N
MW1015.12 g/mol
LogP9.75
Rot. Bonds19

About (1E,6E)-1-[4-(hydroxymethyl)phenyl]-7-(4-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]-5-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrocyclohexan-1-one;[4-[(E)-2-nitroethenyl]phenyl]methanol

(1E,6E)-1-[4-(hydroxymethyl)phenyl]-7-(4-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]-5-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrocyclohexan-1-one;[4-[(E)-2-nitroethenyl]phenyl]methanol (PubChem CID 159934472) has the molecular formula C60H58N2O13 and a molecular weight of 1015.12 g/mol. Its IUPAC name is (1E,6E)-1-[4-(hydroxymethyl)phenyl]-7-(4-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]-5-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrocyclohexan-1-one;[4-[(E)-2-nitroethenyl]phenyl]methanol.

Molecular Properties

Compound Name(1E,6E)-1-[4-(hydroxymethyl)phenyl]-7-(4-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]-5-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrocyclohexan-1-one;[4-[(E)-2-nitroethenyl]phenyl]methanol
PubChem CID159934472
Molecular FormulaC60H58N2O13
Molecular Weight1015.12 g/mol
Exact Mass1014.39
IUPAC Name(1E,6E)-1-[4-(hydroxymethyl)phenyl]-7-(4-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]-5-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrocyclohexan-1-one;[4-[(E)-2-nitroethenyl]phenyl]methanol
SMILESCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(CO)cc2)cc1.COc1ccc(C2CC(=O)C(C(=O)/C=C/c3ccc(CO)cc3)C(c3ccc(C)cc3)C2[N+](=O)[O-])cc1.O=[N+]([O-])/C=C/c1ccc(CO)cc1
InChIInChI=1S/C30H29NO6.C21H20O4.C9H9NO3/c1-19-3-10-23(11-4-19)28-29(26(33)16-9-20-5-7-21(18-32)8-6-20)27(34)17-25(30(28)31(35)36)22-12-14-24(37-2)15-13-22;1-25-21-12-8-17(9-13-21)7-11-20(24)14-19(23)10-6-16-2-4-18(15-22)5-3-16;11-7-9-3-1-8(2-4-9)5-6-10(12)13/h3-16,25,28-30,32H,17-18H2,1-2H3;2-13,22H,14-15H2,1H3;1-6,11H,7H2/b16-9+;10-6+,11-7+;6-5+
InChIKeyOABHEEYZSPIEDI-CDSOENIJSA-N
XLogP9.75
TPSA233.71 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.12
LogP ≤ 59.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1E,6E)-1-[4-(hydroxymethyl)phenyl]-7-(4-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]-5-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrocyclohexan-1-one;[4-[(E)-2-nitroethenyl]phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-[4-(hydroxymethyl)phenyl]-7-(4-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]-5-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrocyclohexan-1-one;[4-[(E)-2-nitroethenyl]phenyl]methanol?
The IUPAC name of (1E,6E)-1-[4-(hydroxymethyl)phenyl]-7-(4-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]-5-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrocyclohexan-1-one;[4-[(E)-2-nitroethenyl]phenyl]methanol (CID 159934472) is (1E,6E)-1-[4-(hydroxymethyl)phenyl]-7-(4-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]-5-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrocyclohexan-1-one;[4-[(E)-2-nitroethenyl]phenyl]methanol.
What is the SMILES notation for (1E,6E)-1-[4-(hydroxymethyl)phenyl]-7-(4-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]-5-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrocyclohexan-1-one;[4-[(E)-2-nitroethenyl]phenyl]methanol?
The canonical SMILES for (1E,6E)-1-[4-(hydroxymethyl)phenyl]-7-(4-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]-5-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrocyclohexan-1-one;[4-[(E)-2-nitroethenyl]phenyl]methanol is COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(CO)cc2)cc1.COc1ccc(C2CC(=O)C(C(=O)/C=C/c3ccc(CO)cc3)C(c3ccc(C)cc3)C2[N+](=O)[O-])cc1.O=[N+]([O-])/C=C/c1ccc(CO)cc1.
What is the InChIKey of (1E,6E)-1-[4-(hydroxymethyl)phenyl]-7-(4-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]-5-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrocyclohexan-1-one;[4-[(E)-2-nitroethenyl]phenyl]methanol?
The InChIKey is OABHEEYZSPIEDI-CDSOENIJSA-N. The full InChI is InChI=1S/C30H29NO6.C21H20O4.C9H9NO3/c1-19-3-10-23(11-4-19)28-29(26(33)16-9-20-5-7-21(18-32)8-6-20)27(34)17-25(30(28)31(35)36)22-12-14-24(37-2)15-13-22;1-25-21-12-8-17(9-13-21)7-11-20(24)14-19(23)10-6-16-2-4-18(15-22)5-3-16;11-7-9-3-1-8(2-4-9)5-6-10(12)13/h3-16,25,28-30,32H,17-18H2,1-2H3;2-13,22H,14-15H2,1H3;1-6,11H,7H2/b16-9+;10-6+,11-7+;6-5+.
What are the key properties of (1E,6E)-1-[4-(hydroxymethyl)phenyl]-7-(4-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]-5-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrocyclohexan-1-one;[4-[(E)-2-nitroethenyl]phenyl]methanol?
(1E,6E)-1-[4-(hydroxymethyl)phenyl]-7-(4-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]-5-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrocyclohexan-1-one;[4-[(E)-2-nitroethenyl]phenyl]methanol has a molecular weight of 1015.12 g/mol, XLogP of 9.75, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-[4-(hydroxymethyl)phenyl]-7-(4-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]-5-(4-methoxyphenyl)-3-(4-methylphenyl)-4-nitrocyclohexan-1-one;[4-[(E)-2-nitroethenyl]phenyl]methanol is sourced from PubChem (CID 159934472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).