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

C43H39NO8 — CID 58329942

IUPAC(3R,4S,5R)-3-(4-methoxyphenyl)-2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-4-nitro-5-(4-phenylmethoxyphenyl)cyclohexan-1-one
SMILESCOc1ccc([C@H]2C(C(=O)/C=C/c3ccc(OCc4ccccc4)c(OC)c3)C(=O)C[C@H](c3ccc(OCc4ccccc4)cc3)[C@@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C43H39NO8/c1-49-34-19-17-33(18-20-34)41-42(37(45)23-13-29-14-24-39(40(25-29)50-2)52-28-31-11-7-4-8-12-31)38(46)26-36(43(41)44(47)48)32-15-21-35(22-16-32)51-27-30-9-5-3-6-10-30/h3-25,36,41-43H,26-28H2,1-2H3/b23-13+/t36-,41+,42?,43+/m1/s1
InChIKeyVDXWQEQWJPPVRL-BZHKWWPPSA-N
MW697.78 g/mol
LogP8.25
Rot. Bonds14

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

(3R,4S,5R)-3-(4-methoxyphenyl)-2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-4-nitro-5-(4-phenylmethoxyphenyl)cyclohexan-1-one (PubChem CID 58329942) has the molecular formula C43H39NO8 and a molecular weight of 697.78 g/mol. Its IUPAC name is (3R,4S,5R)-3-(4-methoxyphenyl)-2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-4-nitro-5-(4-phenylmethoxyphenyl)cyclohexan-1-one.

Molecular Properties

Compound Name(3R,4S,5R)-3-(4-methoxyphenyl)-2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-4-nitro-5-(4-phenylmethoxyphenyl)cyclohexan-1-one
PubChem CID58329942
Molecular FormulaC43H39NO8
Molecular Weight697.78 g/mol
Exact Mass697.27
IUPAC Name(3R,4S,5R)-3-(4-methoxyphenyl)-2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-4-nitro-5-(4-phenylmethoxyphenyl)cyclohexan-1-one
SMILESCOc1ccc([C@H]2C(C(=O)/C=C/c3ccc(OCc4ccccc4)c(OC)c3)C(=O)C[C@H](c3ccc(OCc4ccccc4)cc3)[C@@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C43H39NO8/c1-49-34-19-17-33(18-20-34)41-42(37(45)23-13-29-14-24-39(40(25-29)50-2)52-28-31-11-7-4-8-12-31)38(46)26-36(43(41)44(47)48)32-15-21-35(22-16-32)51-27-30-9-5-3-6-10-30/h3-25,36,41-43H,26-28H2,1-2H3/b23-13+/t36-,41+,42?,43+/m1/s1
InChIKeyVDXWQEQWJPPVRL-BZHKWWPPSA-N
XLogP8.25
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.78
LogP ≤ 58.25
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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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3-(4-methoxyphenyl)-2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-4-nitro-5-(4-phenylmethoxyphenyl)cyclohexan-1-one?
The IUPAC name of (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) is (3R,4S,5R)-3-(4-methoxyphenyl)-2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-4-nitro-5-(4-phenylmethoxyphenyl)cyclohexan-1-one.
What is the SMILES notation for (3R,4S,5R)-3-(4-methoxyphenyl)-2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-4-nitro-5-(4-phenylmethoxyphenyl)cyclohexan-1-one?
The canonical SMILES for (3R,4S,5R)-3-(4-methoxyphenyl)-2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-4-nitro-5-(4-phenylmethoxyphenyl)cyclohexan-1-one is COc1ccc([C@H]2C(C(=O)/C=C/c3ccc(OCc4ccccc4)c(OC)c3)C(=O)C[C@H](c3ccc(OCc4ccccc4)cc3)[C@@H]2[N+](=O)[O-])cc1.
What is the InChIKey of (3R,4S,5R)-3-(4-methoxyphenyl)-2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-4-nitro-5-(4-phenylmethoxyphenyl)cyclohexan-1-one?
The InChIKey is VDXWQEQWJPPVRL-BZHKWWPPSA-N. The full InChI is InChI=1S/C43H39NO8/c1-49-34-19-17-33(18-20-34)41-42(37(45)23-13-29-14-24-39(40(25-29)50-2)52-28-31-11-7-4-8-12-31)38(46)26-36(43(41)44(47)48)32-15-21-35(22-16-32)51-27-30-9-5-3-6-10-30/h3-25,36,41-43H,26-28H2,1-2H3/b23-13+/t36-,41+,42?,43+/m1/s1.
What are the key properties of (3R,4S,5R)-3-(4-methoxyphenyl)-2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-4-nitro-5-(4-phenylmethoxyphenyl)cyclohexan-1-one?
(3R,4S,5R)-3-(4-methoxyphenyl)-2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-4-nitro-5-(4-phenylmethoxyphenyl)cyclohexan-1-one has a molecular weight of 697.78 g/mol, XLogP of 8.25, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3-(4-methoxyphenyl)-2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-4-nitro-5-(4-phenylmethoxyphenyl)cyclohexan-1-one is sourced from PubChem (CID 58329942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).