3,8-dioctoxybenzo[c]chromen-6-one

C29H40O4 — CID 150150540

IUPAC3,8-dioctoxybenzo[c]chromen-6-one
SMILESCCCCCCCCOc1ccc2c(c1)oc(=O)c1cc(OCCCCCCCC)ccc12
InChIInChI=1S/C29H40O4/c1-3-5-7-9-11-13-19-31-23-15-17-25-26-18-16-24(32-20-14-12-10-8-6-4-2)22-28(26)33-29(30)27(25)21-23/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyFFDOVHJFLWNJPC-UHFFFAOYSA-N
MW452.64 g/mol
LogP8.42
Rot. Bonds16

About 3,8-dioctoxybenzo[c]chromen-6-one

3,8-dioctoxybenzo[c]chromen-6-one (PubChem CID 150150540) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is 3,8-dioctoxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name3,8-dioctoxybenzo[c]chromen-6-one
PubChem CID150150540
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name3,8-dioctoxybenzo[c]chromen-6-one
SMILESCCCCCCCCOc1ccc2c(c1)oc(=O)c1cc(OCCCCCCCC)ccc12
InChIInChI=1S/C29H40O4/c1-3-5-7-9-11-13-19-31-23-15-17-25-26-18-16-24(32-20-14-12-10-8-6-4-2)22-28(26)33-29(30)27(25)21-23/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyFFDOVHJFLWNJPC-UHFFFAOYSA-N
XLogP8.42
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'coumarin_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,8-dioctoxybenzo[c]chromen-6-one 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

7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 102053272
3-[4-(diethylamino)butoxy]-8-methoxybenzo[c]chromen-6-one
CID 169099666
4-decoxy-3,7-bis[(E)-hex-3-enoxy]chromen-2-one
CID 19929786
4,7-didecoxy-3-hex-3-enoxychromen-2-one
CID 54524613
2,3-dimethyl-7-pentoxychromen-4-one
CID 86159504
8-(2-hydroxyethoxy)-3-methylbenzo[c]chromen-6-one
CID 167621734
3-hexoxy-4-hydroxy-7-methoxychromen-2-one
CID 54694152
6-decoxy-3-hydroxy-4-methoxychromen-2-one
CID 19929351
3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate
CID 54694186
4-amino-7-butoxychromen-2-one
CID 175494716
6-decoxy-4-methylchromen-2-one
CID 3818631
[7-decoxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] acetate
CID 19928989

Frequently Asked Questions

What is the IUPAC name of 3,8-dioctoxybenzo[c]chromen-6-one?
The IUPAC name of 3,8-dioctoxybenzo[c]chromen-6-one (CID 150150540) is 3,8-dioctoxybenzo[c]chromen-6-one.
What is the SMILES notation for 3,8-dioctoxybenzo[c]chromen-6-one?
The canonical SMILES for 3,8-dioctoxybenzo[c]chromen-6-one is CCCCCCCCOc1ccc2c(c1)oc(=O)c1cc(OCCCCCCCC)ccc12.
What is the InChIKey of 3,8-dioctoxybenzo[c]chromen-6-one?
The InChIKey is FFDOVHJFLWNJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4/c1-3-5-7-9-11-13-19-31-23-15-17-25-26-18-16-24(32-20-14-12-10-8-6-4-2)22-28(26)33-29(30)27(25)21-23/h15-18,21-22H,3-14,19-20H2,1-2H3.
What are the key properties of 3,8-dioctoxybenzo[c]chromen-6-one?
3,8-dioctoxybenzo[c]chromen-6-one has a molecular weight of 452.64 g/mol, XLogP of 8.42, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dioctoxybenzo[c]chromen-6-one is sourced from PubChem (CID 150150540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).