(2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-nitro-2H-chromene

C23H19NO5 — CID 1102751

IUPAC(2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-nitro-2H-chromene
SMILESCOc1cc([C@@H]2Oc3ccccc3C=C2[N+](=O)[O-])ccc1OCc1ccccc1
InChIInChI=1S/C23H19NO5/c1-27-22-14-18(11-12-21(22)28-15-16-7-3-2-4-8-16)23-19(24(25)26)13-17-9-5-6-10-20(17)29-23/h2-14,23H,15H2,1H3/t23-/m0/s1
InChIKeyVGVROVFLASDDPI-QHCPKHFHSA-N
MW389.41 g/mol
LogP5.03
Rot. Bonds6

About (2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-nitro-2H-chromene

(2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-nitro-2H-chromene (PubChem CID 1102751) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is (2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-nitro-2H-chromene.

Molecular Properties

Compound Name(2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-nitro-2H-chromene
PubChem CID1102751
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name(2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-nitro-2H-chromene
SMILESCOc1cc([C@@H]2Oc3ccccc3C=C2[N+](=O)[O-])ccc1OCc1ccccc1
InChIInChI=1S/C23H19NO5/c1-27-22-14-18(11-12-21(22)28-15-16-7-3-2-4-8-16)23-19(24(25)26)13-17-9-5-6-10-20(17)29-23/h2-14,23H,15H2,1H3/t23-/m0/s1
InChIKeyVGVROVFLASDDPI-QHCPKHFHSA-N
XLogP5.03
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-nitro-2H-chromene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(3,4-diethoxyphenyl)-3-nitro-2H-chromene
CID 705915
6-bromo-2-(3-methoxy-4-methylphenyl)-3-nitro-2H-chromene
CID 122498802
(3S,4S,5S)-5-(3-methoxy-4-phenylmethoxyphenyl)-3,4-dimethyloxolan-2-one
CID 102187851
2,3-bis(4-methoxy-3-phenylmethoxyphenyl)oxirane
CID 14831922
2-(3-methoxy-4-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 82228571
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 63364701
(3S,4S)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)oxolan-2-one
CID 177415450
(4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41114771
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]-3-phenylpropan-1-amine
CID 23794044
3-methoxy-4-phenylmethoxyaniline
CID 27226
1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
CID 159845208

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-nitro-2H-chromene?
The IUPAC name of (2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-nitro-2H-chromene (CID 1102751) is (2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-nitro-2H-chromene.
What is the SMILES notation for (2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-nitro-2H-chromene?
The canonical SMILES for (2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-nitro-2H-chromene is COc1cc([C@@H]2Oc3ccccc3C=C2[N+](=O)[O-])ccc1OCc1ccccc1.
What is the InChIKey of (2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-nitro-2H-chromene?
The InChIKey is VGVROVFLASDDPI-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H19NO5/c1-27-22-14-18(11-12-21(22)28-15-16-7-3-2-4-8-16)23-19(24(25)26)13-17-9-5-6-10-20(17)29-23/h2-14,23H,15H2,1H3/t23-/m0/s1.
What are the key properties of (2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-nitro-2H-chromene?
(2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-nitro-2H-chromene has a molecular weight of 389.41 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-nitro-2H-chromene is sourced from PubChem (CID 1102751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).