(4-nitrophenyl) (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]prop-2-enoate

C26H23NO6 — CID 70374210

IUPAC(4-nitrophenyl) (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]prop-2-enoate
SMILESCOc1cccc(C2(c3cccc(OC)c3)C[C@@H]2/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C26H23NO6/c1-31-23-7-3-5-18(15-23)26(19-6-4-8-24(16-19)32-2)17-20(26)9-14-25(28)33-22-12-10-21(11-13-22)27(29)30/h3-16,20H,17H2,1-2H3/b14-9+/t20-/m0/s1
InChIKeyLQHGXVPWDJLUGH-PCLFDXGNSA-N
MW445.47 g/mol
LogP5.08
Rot. Bonds8

About (4-nitrophenyl) (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]prop-2-enoate

(4-nitrophenyl) (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]prop-2-enoate (PubChem CID 70374210) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is (4-nitrophenyl) (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]prop-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl) (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]prop-2-enoate
PubChem CID70374210
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name(4-nitrophenyl) (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]prop-2-enoate
SMILESCOc1cccc(C2(c3cccc(OC)c3)C[C@@H]2/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C26H23NO6/c1-31-23-7-3-5-18(15-23)26(19-6-4-8-24(16-19)32-2)17-20(26)9-14-25(28)33-22-12-10-21(11-13-22)27(29)30/h3-16,20H,17H2,1-2H3/b14-9+/t20-/m0/s1
InChIKeyLQHGXVPWDJLUGH-PCLFDXGNSA-N
XLogP5.08
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) (2E)-5,5-bis(3-methoxyphenyl)penta-2,4-dienoate
CID 14347314
(3-methoxyphenyl) (4-nitrophenyl) carbonate
CID 67038917
(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
(4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate
CID 14347459
(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(3-pyridin-4-ylpropyl)prop-2-enamide
CID 22840511
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272
(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide
CID 22840518
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 898904
(4-nitrophenyl) N-[(3-methoxyphenyl)methyl]carbamate
CID 118367352
(4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate
CID 67832238
1-methoxy-3-nitrobenzene;sulfuryl dichloride
CID 87396674
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]prop-2-enoate?
The IUPAC name of (4-nitrophenyl) (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]prop-2-enoate (CID 70374210) is (4-nitrophenyl) (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]prop-2-enoate.
What is the SMILES notation for (4-nitrophenyl) (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]prop-2-enoate?
The canonical SMILES for (4-nitrophenyl) (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]prop-2-enoate is COc1cccc(C2(c3cccc(OC)c3)C[C@@H]2/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (4-nitrophenyl) (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]prop-2-enoate?
The InChIKey is LQHGXVPWDJLUGH-PCLFDXGNSA-N. The full InChI is InChI=1S/C26H23NO6/c1-31-23-7-3-5-18(15-23)26(19-6-4-8-24(16-19)32-2)17-20(26)9-14-25(28)33-22-12-10-21(11-13-22)27(29)30/h3-16,20H,17H2,1-2H3/b14-9+/t20-/m0/s1.
What are the key properties of (4-nitrophenyl) (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]prop-2-enoate?
(4-nitrophenyl) (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]prop-2-enoate has a molecular weight of 445.47 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]prop-2-enoate is sourced from PubChem (CID 70374210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).