3-(3-chlorophenyl)-2-methoxybenzaldehyde;2-methoxy-3-(3-nitrophenyl)benzaldehyde

C28H22ClNO6 — CID 157332419

IUPAC3-(3-chlorophenyl)-2-methoxybenzaldehyde;2-methoxy-3-(3-nitrophenyl)benzaldehyde
SMILESCOc1c(C=O)cccc1-c1cccc(Cl)c1.COc1c(C=O)cccc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11ClO2.C14H11NO4/c1-17-14-11(9-16)5-3-7-13(14)10-4-2-6-12(15)8-10;1-19-14-11(9-16)5-3-7-13(14)10-4-2-6-12(8-10)15(17)18/h2-9H,1H3;2-9H,1H3
InChIKeyBFLDPNRTYWXVLH-UHFFFAOYSA-N
MW503.94 g/mol
LogP6.91
Rot. Bonds7

About 3-(3-chlorophenyl)-2-methoxybenzaldehyde;2-methoxy-3-(3-nitrophenyl)benzaldehyde

3-(3-chlorophenyl)-2-methoxybenzaldehyde;2-methoxy-3-(3-nitrophenyl)benzaldehyde (PubChem CID 157332419) has the molecular formula C28H22ClNO6 and a molecular weight of 503.94 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-methoxybenzaldehyde;2-methoxy-3-(3-nitrophenyl)benzaldehyde.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-methoxybenzaldehyde;2-methoxy-3-(3-nitrophenyl)benzaldehyde
PubChem CID157332419
Molecular FormulaC28H22ClNO6
Molecular Weight503.94 g/mol
Exact Mass503.11
IUPAC Name3-(3-chlorophenyl)-2-methoxybenzaldehyde;2-methoxy-3-(3-nitrophenyl)benzaldehyde
SMILESCOc1c(C=O)cccc1-c1cccc(Cl)c1.COc1c(C=O)cccc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11ClO2.C14H11NO4/c1-17-14-11(9-16)5-3-7-13(14)10-4-2-6-12(15)8-10;1-19-14-11(9-16)5-3-7-13(14)10-4-2-6-12(8-10)15(17)18/h2-9H,1H3;2-9H,1H3
InChIKeyBFLDPNRTYWXVLH-UHFFFAOYSA-N
XLogP6.91
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.94
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-methoxy-3-(3-nitrophenyl)benzaldehyde;2-methoxy-3-phenylbenzaldehyde
CID 160754801
N-[3-formyl-4-methoxy-5-(3-nitrophenyl)phenyl]sulfonylbenzamide
CID 86607722
3-(4-chlorophenyl)-2-methoxybenzaldehyde;3-(4-fluorophenyl)-2-methoxybenzaldehyde
CID 161042684
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
2-(3-nitrophenyl)pyridine-3-carbaldehyde
CID 2764566
3,5-dichloro-2-methoxy-6-(3-nitrophenyl)pyridine
CID 121014556
2-(3-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 2806323
2-(3-chlorophenyl)-4,5-difluorobenzaldehyde
CID 172909463
5-chloro-2-[(3-nitrophenyl)methoxy]benzaldehyde
CID 43244315
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
2,6-bis(4-methoxyphenyl)-4-(3-nitrophenyl)pyrylium
CID 134912639
3-methoxy-4-(3-nitrophenyl)phenol
CID 24767500

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-methoxybenzaldehyde;2-methoxy-3-(3-nitrophenyl)benzaldehyde?
The IUPAC name of 3-(3-chlorophenyl)-2-methoxybenzaldehyde;2-methoxy-3-(3-nitrophenyl)benzaldehyde (CID 157332419) is 3-(3-chlorophenyl)-2-methoxybenzaldehyde;2-methoxy-3-(3-nitrophenyl)benzaldehyde.
What is the SMILES notation for 3-(3-chlorophenyl)-2-methoxybenzaldehyde;2-methoxy-3-(3-nitrophenyl)benzaldehyde?
The canonical SMILES for 3-(3-chlorophenyl)-2-methoxybenzaldehyde;2-methoxy-3-(3-nitrophenyl)benzaldehyde is COc1c(C=O)cccc1-c1cccc(Cl)c1.COc1c(C=O)cccc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-chlorophenyl)-2-methoxybenzaldehyde;2-methoxy-3-(3-nitrophenyl)benzaldehyde?
The InChIKey is BFLDPNRTYWXVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO2.C14H11NO4/c1-17-14-11(9-16)5-3-7-13(14)10-4-2-6-12(15)8-10;1-19-14-11(9-16)5-3-7-13(14)10-4-2-6-12(8-10)15(17)18/h2-9H,1H3;2-9H,1H3.
What are the key properties of 3-(3-chlorophenyl)-2-methoxybenzaldehyde;2-methoxy-3-(3-nitrophenyl)benzaldehyde?
3-(3-chlorophenyl)-2-methoxybenzaldehyde;2-methoxy-3-(3-nitrophenyl)benzaldehyde has a molecular weight of 503.94 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-methoxybenzaldehyde;2-methoxy-3-(3-nitrophenyl)benzaldehyde is sourced from PubChem (CID 157332419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).