(3R,4S,5R)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitro-3-(3-nitrophenyl)cyclohexan-1-one

C29H26N2O8 — CID 88924777

IUPAC(3R,4S,5R)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitro-3-(3-nitrophenyl)cyclohexan-1-one
SMILESCOc1ccc(/C=C/C(=O)C2C(=O)C[C@H](c3ccc(OC)cc3)[C@H]([N+](=O)[O-])[C@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C29H26N2O8/c1-38-22-11-6-18(7-12-22)8-15-25(32)28-26(33)17-24(19-9-13-23(39-2)14-10-19)29(31(36)37)27(28)20-4-3-5-21(16-20)30(34)35/h3-16,24,27-29H,17H2,1-2H3/b15-8+/t24-,27+,28?,29+/m1/s1
InChIKeyIHRNDQHKSBXZTJ-KYFQUBLLSA-N
MW530.53 g/mol
LogP5.00
Rot. Bonds9

About (3R,4S,5R)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitro-3-(3-nitrophenyl)cyclohexan-1-one

(3R,4S,5R)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitro-3-(3-nitrophenyl)cyclohexan-1-one (PubChem CID 88924777) has the molecular formula C29H26N2O8 and a molecular weight of 530.53 g/mol. Its IUPAC name is (3R,4S,5R)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitro-3-(3-nitrophenyl)cyclohexan-1-one.

Molecular Properties

Compound Name(3R,4S,5R)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitro-3-(3-nitrophenyl)cyclohexan-1-one
PubChem CID88924777
Molecular FormulaC29H26N2O8
Molecular Weight530.53 g/mol
Exact Mass530.17
IUPAC Name(3R,4S,5R)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitro-3-(3-nitrophenyl)cyclohexan-1-one
SMILESCOc1ccc(/C=C/C(=O)C2C(=O)C[C@H](c3ccc(OC)cc3)[C@H]([N+](=O)[O-])[C@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C29H26N2O8/c1-38-22-11-6-18(7-12-22)8-15-25(32)28-26(33)17-24(19-9-13-23(39-2)14-10-19)29(31(36)37)27(28)20-4-3-5-21(16-20)30(34)35/h3-16,24,27-29H,17H2,1-2H3/b15-8+/t24-,27+,28?,29+/m1/s1
InChIKeyIHRNDQHKSBXZTJ-KYFQUBLLSA-N
XLogP5.00
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one
CID 67249684
(3R,4S,5R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitrocyclohexan-1-one
CID 53252697
(3R,4S,5R)-3-(4-methoxyphenyl)-2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-4-nitro-5-(4-phenylmethoxyphenyl)cyclohexan-1-one
CID 58329942
(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
methyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1235300
methyl (4S)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 772402
2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 915277
(1S,4S,5S,6R)-5-nitro-6-(3-nitrophenyl)bicyclo[2.2.2]octan-2-one
CID 141202191
(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 139061935
(4R,7S)-7-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 27521656
1-[2-(4-methoxyphenyl)ethenyl]-3-[2-(4-nitrophenyl)ethenyl]benzene
CID 67928044
4-hydroxy-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-2H-pyrrol-5-one
CID 163208770

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitro-3-(3-nitrophenyl)cyclohexan-1-one?
The IUPAC name of (3R,4S,5R)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitro-3-(3-nitrophenyl)cyclohexan-1-one (CID 88924777) is (3R,4S,5R)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitro-3-(3-nitrophenyl)cyclohexan-1-one.
What is the SMILES notation for (3R,4S,5R)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitro-3-(3-nitrophenyl)cyclohexan-1-one?
The canonical SMILES for (3R,4S,5R)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitro-3-(3-nitrophenyl)cyclohexan-1-one is COc1ccc(/C=C/C(=O)C2C(=O)C[C@H](c3ccc(OC)cc3)[C@H]([N+](=O)[O-])[C@H]2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (3R,4S,5R)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitro-3-(3-nitrophenyl)cyclohexan-1-one?
The InChIKey is IHRNDQHKSBXZTJ-KYFQUBLLSA-N. The full InChI is InChI=1S/C29H26N2O8/c1-38-22-11-6-18(7-12-22)8-15-25(32)28-26(33)17-24(19-9-13-23(39-2)14-10-19)29(31(36)37)27(28)20-4-3-5-21(16-20)30(34)35/h3-16,24,27-29H,17H2,1-2H3/b15-8+/t24-,27+,28?,29+/m1/s1.
What are the key properties of (3R,4S,5R)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitro-3-(3-nitrophenyl)cyclohexan-1-one?
(3R,4S,5R)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitro-3-(3-nitrophenyl)cyclohexan-1-one has a molecular weight of 530.53 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitro-3-(3-nitrophenyl)cyclohexan-1-one is sourced from PubChem (CID 88924777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).