(4R)-6-methoxy-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde

C18H15NO5 — CID 135055978

IUPAC(4R)-6-methoxy-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde
SMILESCOc1ccc2c(c1)[C@@H](C[N+](=O)[O-])C(C=O)=C(c1ccccc1)O2
InChIInChI=1S/C18H15NO5/c1-23-13-7-8-17-14(9-13)15(10-19(21)22)16(11-20)18(24-17)12-5-3-2-4-6-12/h2-9,11,15H,10H2,1H3/t15-/m1/s1
InChIKeyJRHULEGVEOFPSQ-OAHLLOKOSA-N
MW325.32 g/mol
LogP3.06
Rot. Bonds5

About (4R)-6-methoxy-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde

(4R)-6-methoxy-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde (PubChem CID 135055978) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is (4R)-6-methoxy-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde.

Molecular Properties

Compound Name(4R)-6-methoxy-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde
PubChem CID135055978
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name(4R)-6-methoxy-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde
SMILESCOc1ccc2c(c1)[C@@H](C[N+](=O)[O-])C(C=O)=C(c1ccccc1)O2
InChIInChI=1S/C18H15NO5/c1-23-13-7-8-17-14(9-13)15(10-19(21)22)16(11-20)18(24-17)12-5-3-2-4-6-12/h2-9,11,15H,10H2,1H3/t15-/m1/s1
InChIKeyJRHULEGVEOFPSQ-OAHLLOKOSA-N
XLogP3.06
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

(3R,4R)-4-(nitromethyl)-3,4-dihydro-2H-chromene-3-carbaldehyde
CID 71481448
methyl (4R)-2-methyl-4-(nitromethyl)-4H-chromene-3-carboxylate
CID 101808155
(r)-3-(2-Methoxyphenyl)-2,2-dimethyl-4-nitrobutanal
CID 97357434
3-(3-Methoxyphenyl)-4-nitrobutanal
CID 134999619
Cyclohexanone, 2-[(1R)-1-(2-methoxyphenyl)-2-nitroethyl]-, (2S)-
CID 11608829
N,N-dimethyl-4-nitro-3-(2-phenylmethoxyphenyl)butanamide
CID 12221972
(4R)-2-(4-chlorophenyl)-4-(nitromethyl)-4H-chromene-3-carbaldehyde
CID 45257417
(4R)-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde
CID 57332465
(2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one
CID 71422179
(4R)-2-tert-butyl-4-(nitromethyl)-4H-chromene-3-carbaldehyde
CID 101567020
(6S,6aS,9R,10R,10aS)-10-nitro-6,9-diphenyl-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde
CID 102279837
(6S,6aS,9R,10R,10aS)-6,9-bis(2-methylphenyl)-10-nitro-6a,9,10,10a-tetrahydro-6H-benzo[c]chromene-8-carbaldehyde
CID 102279839

Frequently Asked Questions

What is the IUPAC name of (4R)-6-methoxy-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde?
The IUPAC name of (4R)-6-methoxy-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde (CID 135055978) is (4R)-6-methoxy-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde.
What is the SMILES notation for (4R)-6-methoxy-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde?
The canonical SMILES for (4R)-6-methoxy-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde is COc1ccc2c(c1)[C@@H](C[N+](=O)[O-])C(C=O)=C(c1ccccc1)O2.
What is the InChIKey of (4R)-6-methoxy-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde?
The InChIKey is JRHULEGVEOFPSQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H15NO5/c1-23-13-7-8-17-14(9-13)15(10-19(21)22)16(11-20)18(24-17)12-5-3-2-4-6-12/h2-9,11,15H,10H2,1H3/t15-/m1/s1.
What are the key properties of (4R)-6-methoxy-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde?
(4R)-6-methoxy-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde has a molecular weight of 325.32 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-methoxy-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde is sourced from PubChem (CID 135055978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).