[3-[3-formyl-2-(2-methoxyethoxymethoxy)phenyl]-4-(2-methoxyethoxymethoxy)phenyl]methylcarbamic acid

C23H29NO9 — CID 87637475

IUPAC[3-[3-formyl-2-(2-methoxyethoxymethoxy)phenyl]-4-(2-methoxyethoxymethoxy)phenyl]methylcarbamic acid
SMILESCOCCOCOc1ccc(CNC(=O)O)cc1-c1cccc(C=O)c1OCOCCOC
InChIInChI=1S/C23H29NO9/c1-28-8-10-30-15-32-21-7-6-17(13-24-23(26)27)12-20(21)19-5-3-4-18(14-25)22(19)33-16-31-11-9-29-2/h3-7,12,14,24H,8-11,13,15-16H2,1-2H3,(H,26,27)
InChIKeyHNLSUMMYBXQQOJ-UHFFFAOYSA-N
MW463.48 g/mol
LogP2.93
Rot. Bonds16

About [3-[3-formyl-2-(2-methoxyethoxymethoxy)phenyl]-4-(2-methoxyethoxymethoxy)phenyl]methylcarbamic acid

[3-[3-formyl-2-(2-methoxyethoxymethoxy)phenyl]-4-(2-methoxyethoxymethoxy)phenyl]methylcarbamic acid (PubChem CID 87637475) has the molecular formula C23H29NO9 and a molecular weight of 463.48 g/mol. Its IUPAC name is [3-[3-formyl-2-(2-methoxyethoxymethoxy)phenyl]-4-(2-methoxyethoxymethoxy)phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[3-formyl-2-(2-methoxyethoxymethoxy)phenyl]-4-(2-methoxyethoxymethoxy)phenyl]methylcarbamic acid
PubChem CID87637475
Molecular FormulaC23H29NO9
Molecular Weight463.48 g/mol
Exact Mass463.18
IUPAC Name[3-[3-formyl-2-(2-methoxyethoxymethoxy)phenyl]-4-(2-methoxyethoxymethoxy)phenyl]methylcarbamic acid
SMILESCOCCOCOc1ccc(CNC(=O)O)cc1-c1cccc(C=O)c1OCOCCOC
InChIInChI=1S/C23H29NO9/c1-28-8-10-30-15-32-21-7-6-17(13-24-23(26)27)12-20(21)19-5-3-4-18(14-25)22(19)33-16-31-11-9-29-2/h3-7,12,14,24H,8-11,13,15-16H2,1-2H3,(H,26,27)
InChIKeyHNLSUMMYBXQQOJ-UHFFFAOYSA-N
XLogP2.93
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylcarbamic acid
CID 170306694
N-[[3-[3-formyl-2-(methoxymethoxy)phenyl]-2-(methoxymethoxy)phenyl]methyl]formamide
CID 139069526
3-[2-(2-methoxyethoxymethoxy)phenyl]-5-phenylbenzaldehyde
CID 22237579
[4-(2-propoxyphenyl)phenyl]methylcarbamic acid
CID 67457846
3-bromo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzaldehyde
CID 104563415
3-(2-methoxyethoxy)-2-phenylmethoxybenzaldehyde
CID 155923644
1,2-dimethoxy-3-(2-methoxyethoxymethoxy)benzene
CID 54272743
2-methoxy-3-naphthalen-1-ylbenzaldehyde
CID 10879893
2-(2-formyl-4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]acetamide
CID 8633789
N-benzyl-2-(2-formyl-4-methylphenoxy)acetamide
CID 63325172
2,4-bis(methoxymethoxy)-3-methylbenzaldehyde
CID 140672878
3-methoxy-2-(methoxymethoxy)benzaldehyde
CID 11644081

Frequently Asked Questions

What is the IUPAC name of [3-[3-formyl-2-(2-methoxyethoxymethoxy)phenyl]-4-(2-methoxyethoxymethoxy)phenyl]methylcarbamic acid?
The IUPAC name of [3-[3-formyl-2-(2-methoxyethoxymethoxy)phenyl]-4-(2-methoxyethoxymethoxy)phenyl]methylcarbamic acid (CID 87637475) is [3-[3-formyl-2-(2-methoxyethoxymethoxy)phenyl]-4-(2-methoxyethoxymethoxy)phenyl]methylcarbamic acid.
What is the SMILES notation for [3-[3-formyl-2-(2-methoxyethoxymethoxy)phenyl]-4-(2-methoxyethoxymethoxy)phenyl]methylcarbamic acid?
The canonical SMILES for [3-[3-formyl-2-(2-methoxyethoxymethoxy)phenyl]-4-(2-methoxyethoxymethoxy)phenyl]methylcarbamic acid is COCCOCOc1ccc(CNC(=O)O)cc1-c1cccc(C=O)c1OCOCCOC.
What is the InChIKey of [3-[3-formyl-2-(2-methoxyethoxymethoxy)phenyl]-4-(2-methoxyethoxymethoxy)phenyl]methylcarbamic acid?
The InChIKey is HNLSUMMYBXQQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO9/c1-28-8-10-30-15-32-21-7-6-17(13-24-23(26)27)12-20(21)19-5-3-4-18(14-25)22(19)33-16-31-11-9-29-2/h3-7,12,14,24H,8-11,13,15-16H2,1-2H3,(H,26,27).
What are the key properties of [3-[3-formyl-2-(2-methoxyethoxymethoxy)phenyl]-4-(2-methoxyethoxymethoxy)phenyl]methylcarbamic acid?
[3-[3-formyl-2-(2-methoxyethoxymethoxy)phenyl]-4-(2-methoxyethoxymethoxy)phenyl]methylcarbamic acid has a molecular weight of 463.48 g/mol, XLogP of 2.93, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-formyl-2-(2-methoxyethoxymethoxy)phenyl]-4-(2-methoxyethoxymethoxy)phenyl]methylcarbamic acid is sourced from PubChem (CID 87637475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).