2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxyethyl butanoate

C34H31NO5 — CID 174373547

IUPAC2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxyethyl butanoate
SMILESCCCC(=O)OCCOc1c(-c2cccc3c4c(ccc23)C2=C(CCC=C2)CC4)cc2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C34H31NO5/c1-2-8-32(36)39-19-20-40-34-31(21-23-10-4-6-12-25(23)33(34)35(37)38)27-14-7-13-26-29-16-15-22-9-3-5-11-24(22)28(29)17-18-30(26)27/h4-7,10-14,17-18,21H,2-3,8-9,15-16,19-20H2,1H3
InChIKeyZWMVDNLKJLNQCX-UHFFFAOYSA-N
MW533.62 g/mol
LogP8.34
Rot. Bonds8

About 2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxyethyl butanoate

2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxyethyl butanoate (PubChem CID 174373547) has the molecular formula C34H31NO5 and a molecular weight of 533.62 g/mol. Its IUPAC name is 2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxyethyl butanoate.

Molecular Properties

Compound Name2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxyethyl butanoate
PubChem CID174373547
Molecular FormulaC34H31NO5
Molecular Weight533.62 g/mol
Exact Mass533.22
IUPAC Name2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxyethyl butanoate
SMILESCCCC(=O)OCCOc1c(-c2cccc3c4c(ccc23)C2=C(CCC=C2)CC4)cc2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C34H31NO5/c1-2-8-32(36)39-19-20-40-34-31(21-23-10-4-6-12-25(23)33(34)35(37)38)27-14-7-13-26-29-16-15-22-9-3-5-11-24(22)28(29)17-18-30(26)27/h4-7,10-14,17-18,21H,2-3,8-9,15-16,19-20H2,1H3
InChIKeyZWMVDNLKJLNQCX-UHFFFAOYSA-N
XLogP8.34
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxyethyl butanoate?
The IUPAC name of 2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxyethyl butanoate (CID 174373547) is 2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxyethyl butanoate.
What is the SMILES notation for 2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxyethyl butanoate?
The canonical SMILES for 2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxyethyl butanoate is CCCC(=O)OCCOc1c(-c2cccc3c4c(ccc23)C2=C(CCC=C2)CC4)cc2ccccc2c1[N+](=O)[O-].
What is the InChIKey of 2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxyethyl butanoate?
The InChIKey is ZWMVDNLKJLNQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO5/c1-2-8-32(36)39-19-20-40-34-31(21-23-10-4-6-12-25(23)33(34)35(37)38)27-14-7-13-26-29-16-15-22-9-3-5-11-24(22)28(29)17-18-30(26)27/h4-7,10-14,17-18,21H,2-3,8-9,15-16,19-20H2,1H3.
What are the key properties of 2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxyethyl butanoate?
2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxyethyl butanoate has a molecular weight of 533.62 g/mol, XLogP of 8.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxyethyl butanoate is sourced from PubChem (CID 174373547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).